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Sulfatotungstates constitute a rather new host structure materials that may exhibit interesting optical properties. The compounds M2[W2O3(SO4)6], with M = Y, Eu, Tb, Lu, and Bi, were synthesised as phase pure materials under solvothermal conditions in oleum. They crystallise isotypic to each other in the monoclinic space group C2/c (no. 15) with Z = 4, determined by single-crystal X-ray diffraction. Their structures feature corner-connected sulfate and tungstate units, the latter showing a disorder of the tungstate cations with a thread-like arrangement along the b-axis. The metal cations M are eight-fold-coordinated and show typical red (M = Eu) or green (M = Tb) luminescence in fluorescence spectra due to their f–f transitions. The f–d transition of Tb3+ reveals rather weak coordination behaviour of the host structure. Thermal analysis showed relatively high temperature stabilities of the compounds, increasing as the ionic radii of the metal cations decrease. Additionally, the compounds were characterised by FT-IR and UV-vis measurements while using Tauc plots to determine their band gaps. The lone-pair activity of the bismuth compound was elucidated by geometrical calculations based on the structural data. [ABSTRACT FROM AUTHOR]

We investigate the temperature and magnetic field-dependent electrical and thermal properties of Eu2.2Ga11Sn35, revealing a change in electronic structure and an increase in magnetoresistance with increasing field, as well as the origin of magneto-suppressed thermal conductivity of this unconventional inorganic clathrate-I material with very low cation concentration. [ABSTRACT FROM AUTHOR]

We investigate the temperature and magnetic field-dependent electrical and thermal properties of Eu2.2Ga11Sn35, revealing a change in electronic structure and an increase in magnetoresistance with increasing field, as well as the origin of magneto-suppressed thermal conductivity of this unconventional inorganic clathrate-I material with very low cation concentration. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) materials, known for their distinctive electronic, mechanical, and thermal properties, have attracted considerable attention. The precise atomic-scale synthesis of 2D materials opens up new frontiers in nanotechnology, presenting novel opportunities for material design and property control but remains challenging due to the high expense of single-crystal solid metal catalysts. Liquid metals, with their fluidity, ductility, dynamic surface, and isotropy, have significantly enhanced the catalytic processes crucial for synthesizing 2D materials, including decomposition, diffusion, and nucleation, thus presenting an unprecedented precise control over material structures and properties. Besides, the emergence of liquid alloy makes the creation of diverse heterostructures possible, offering a new dimension for atomic engineering. Significant achievements have been made in this field encompassing defect-free preparation, large-area self-aligned array, phase engineering, heterostructures, etc. This review systematically summarizes these contributions from the aspects of fundamental synthesis methods, liquid catalyst selection, resulting 2D materials, and atomic engineering. Moreover, the review sheds light on the outlook and challenges in this evolving field, providing a valuable resource for deeply understanding this field. The emergence of liquid metals has undoubtedly revolutionized the traditional nanotechnology for preparing 2D materials on solid metal catalysts, offering flexible possibilities for the advancement of next-generation electronics. [ABSTRACT FROM AUTHOR]

The paper reports on the synthesis, crystal structure, thermal and magnetic properties of spin crossover (SCO) salts containing the [Fe(bpp)2]2+ cation (bpp = 2,6-bis(pyrazol-3-yl)pyridine) and different rigid polycarboxylate anions, such as anthracene-9,10-dicarboxylate (ADC), benzene-1,3,5-tricarboxylate (BTC) and biphenyl-4,4′-dicarboxylate (BPDC). Compound [Fe(bpp)2](ADC)·9H2O (1) shows a porous hydrogen-bonded structure with water molecules sitting in the channels. It contains low-spin (LS) Fe2+ cations that undergo crossover to the high-spin (HS) state upon dehydration. Anhydrous 1 remains HS on cooling at low temperatures. A similar magnetic behaviour is obtained for the partially protonated BTC salt [Fe(bpp)2](HBTC)·5H2O (2), showing a spin change concomitant with dehydration to a HS phase that undergoes gradual and partial SCO on cooling, affecting 25% of the Fe2+ cations. Instead, the BPDC salt [Fe(bpp)2](BPDC)·5H2O (3) has a ground HS state in its fully hydrated form. [ABSTRACT FROM AUTHOR]

To synthesize lead-free primary explosives with good thermal stability, pyridine-2-carbohydrazide (2-PDCA) was used to prepare a novel energetic copper perchlorate complex (ECCs-1), which was structurally characterized by infrared spectroscopy, NMR, and elemental analysis. Its thermal decomposition properties were investigated by thermogravimetry and a synchrotron thermal analyzer, and the sensitivity was tested by the BAM method. The laser ignition experiment and the lead plate tests show that the ECCs-1 complex has a good detonation performance with a high thermal decomposition temperature (215.6 °C) and moderate sensitivity (impact sensitivity = 3 J and friction sensitivity = 5 N). [ABSTRACT FROM AUTHOR]

This article reviews a variety of literature-reported lignin isolation procedures that bring partly minor but important changes in the produced extracts. Five lignins were produced or acquired from various sources and characterized based on their thermal properties, molecular weights, chemical structures, as well as elemental compositions, which were all found to depend on their extraction methods. These extracts were then used to produce 5 different nanolignins using 2 similar facile solvent shifting methods with the difference being an alteration in pH. The nanolignins were characterized after the solvent shifting accounting for differences in pH. Nanolignins generated via only solvent exchange exhibited diameters ranging from 58 nm to 95 nm, while nanolignins precipitated using a solvent shifting method along with a shift in pH exhibited diameters ranging from 10 nm to 34 nm and dissimilar morphology, size, and surface charge. Those differences highlight the control options for nanolignin preparetion on the colloidal length scale. Understanding how different lignins can be used to generate nanolignins is mandatory for unlocking the possibilities of nanolignin for functional material applications. These nanolignins can be applied in construction, medical, and/or agricultural industries as renewable, biodegradable alternatives to existing polymer dispersions. [ABSTRACT FROM AUTHOR]

A novel 1 : 1 cocrystal explosive was prepared from 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane with 4-bromo-3,5-dinitro-1-methylpyrazole (BMDNP) by a slow solvent evaporation method. This cocrystal, which belongs to the monoclinic crystal system of the P21 space group, has a crystal density of 2.081 g cm−3 at 298 K. The thermal properties, impact susceptibility and detonation properties of the cocrystal were investigated, and DSC test results revealed that the cocrystal's melting point is 160 °C, and the decomposition temperature is 234 °C, indicating good stability. In addition, the impact susceptibility of the cocrystal (11 J) was significantly reduced compared with that of pure CL-20 (2.5 J). Meanwhile, the detonation performance of this cocrystal (D = 8848 m s−1, P = 38.97 GPa) is slightly higher than that of RDX (D = 8712 m s−1, P = 33.8 GPa), indicating that the CL-20/BMDNP cocrystal has excellent detonation performance. Therefore, the CL-20/BMDNP cocrystal may be a new type of explosive with good comprehensive performance, and may be a candidate for replacing RDX in the future. [ABSTRACT FROM AUTHOR]

A series of novel biodegradable homopolymers and copolymers of L -lactide (LA) and δ-valerolactone (VL) were polymerized at 165 °C using stannous octoate as a catalyst initiated with salicylic acid or benzyl alcohol via ring-expansion or ring-opening polymerization, respectively. The polymer chain topology was suggested to be either cyclic or linear depending on the initiator used. The feeding molar ratio of LA : VL was changed to investigate the chain microstructure, thermal properties, as well as degradability of copolymers. 1H-NMR revealed that incorporating 30, 50, and 70 mol% VL provided blocky, gradient, and random chain copolymers, respectively. Increasing VL content relative to the LA content decreased the Tg, Tm, and crystallinity of the copolymers. All copolymers displayed higher thermal stability than PLA homopolymers due to the presence of the VL comonomer. The cyclic polymers showed higher Tg, lower Tm, and lower crystallinity than their linear counterparts. Furthermore, it was found that the degradability of the copolymers can be controlled by adjusting the compositions of VL and LA and their chain architecture. [ABSTRACT FROM AUTHOR]

This paper investigates the synthesis, crystal structure, thermal properties, and energetic performance of two 1D coordination polymers (CPs). The CPs, namely, [Zn(atrz)(DNBA)2(H2O)2]n (1) and [Cd(atrz)(DNBA)2(H2O)2]n (2), were designed and synthesized based on the nitrogen-rich ligand 4,4′-azobis-1,2,4-triazole (atrz) and 3,5-dinitrobenzoic acid (HDNBA) via a mixed ligand strategy using a simple and environment-friendly method. The CPs were characterized by various spectroscopic and analytical techniques along with single-crystal X-ray diffraction (SCXRD). SCXRD analysis reveals a distorted octahedral geometry around the metal ions (Zn/Cd), leading to the formation of a 1D coordination polymer while constructing a 2D structural framework through intermolecular hydrogen bonding. Both the CPs exhibit similar thermal stability but considerably differ in their heat of formation values (1 = −894.43, 2 = 1635.93 kJ mol−1). CP 2 has higher detonation velocity (7.24 km s−1) and pressure (23.67 GPa) compared to 1 (detonation velocity: 6.28 km s−1, detonation pressure: 17.57 GPa) owing to its higher heat of formation and density. Both the CPs exhibit ideal insensitivity to friction and impact stimuli, ensuring their safety during transportation and processing. The value of average activation energy obtained from isoconversion ASTM E698 for 1 and 2 was reported to be 143.8 and 168.0 kJ mol−1, respectively. This study explores the development of energetic CPs through the mixed ligand strategy based on the atrz ligand and incorporating HDNBA as the co-ligand to reduce the sensitivity while maintaining the comparable energetic performance of previously reported atrz-based complexes. This paper also highlights the potential use of CPs as explosives by demonstrating higher energetic performance. [ABSTRACT FROM AUTHOR]

Lead-based two-dimensional organic–inorganic hybrid perovskites (2D HOIPs) are popular materials with various optical properties, which can be tuned through metal ion doping. Due to the size and valence misfit, metal ion dopants in 2D lead-based HOIPs are still limited. In this work, Mn2+, Sb3+ and Bi3+ are doped into 2D (HDA)2PbBr4 (HDA = protonated dopamine) successfully. As a result, the dopants in 2D (HDA)2PbBr4 can induce their characteristic optical spectra, which is studied at different temperatures and excitation powers. The temperature-dependent energy transfer in the Mn-doped sample has been clarified, in which abnormal phenomena including negative thermal quenching have been observed. In addition, the dopant ions can impact the phase transition temperatures of the samples, especially lowering their crystallization temperatures greatly. The mussel-inspired organic cation, feasible metal ion regulation, and superior stability provide (HDA)2PbBr4 potential for further applications. [ABSTRACT FROM AUTHOR]

Lead-based two-dimensional organic–inorganic hybrid perovskites (2D HOIPs) are popular materials with various optical properties, which can be tuned through metal ion doping. Due to the size and valence misfit, metal ion dopants in 2D lead-based HOIPs are still limited. In this work, Mn2+, Sb3+ and Bi3+ are doped into 2D (HDA)2PbBr4 (HDA = protonated dopamine) successfully. As a result, the dopants in 2D (HDA)2PbBr4 can induce their characteristic optical spectra, which is studied at different temperatures and excitation powers. The temperature-dependent energy transfer in the Mn-doped sample has been clarified, in which abnormal phenomena including negative thermal quenching have been observed. In addition, the dopant ions can impact the phase transition temperatures of the samples, especially lowering their crystallization temperatures greatly. The mussel-inspired organic cation, feasible metal ion regulation, and superior stability provide (HDA)2PbBr4 potential for further applications. [ABSTRACT FROM AUTHOR]

ZnO NPs are promising options due to their versatile application range in almost every field of science and technology including biomedical sciences. Obtaining stable and structured ZnO NPs is still challenging. The aim of this research is to produce highly stable and structured ZnO NPs through an economic and nontoxic approach. For this purpose, a green route using aqueous leaf extract of Plumeria obtusa L. as a reducing agent at different reaction temperatures (t) and annealing temperatures (T) is implemented. The structural, optical, and thermal properties of ZnO NPs were investigated using various analytical techniques (XRD, SEM, TEM, UV-vis, FTIR, Raman, zeta potential, photoluminescence, and TGA) and validated for their biological applications. The increase in both the temperatures 't' and 'T' resulted in an increase in crystallite size from 20 to 42 nm with a wurtzite structure and the change was observed from the flower to sphere shape. The zeta-potential values between 35.1 and 47.8 mV suggested higher stability and the excess amount of oxygen over zinc depicted the occurrence of p-type semiconducting behaviour in ZnO NPs. The optical bandgap was found to decrease from 3.48 to 2.96 eV with an increase in 't' and 'T' temperatures. More importantly, the ZnO NPs exhibited promising antimicrobial effects on pathogenic bacteria (Klebsiella pneumoniae) and fungi (Aspergillus niger and Rhizopus stolonifer) with inhibition zones of 19 to 26 mm. This study presents an efficient green synthesis route for ZnO NPs with remarkable physicochemical and antimicrobial properties. [ABSTRACT FROM AUTHOR]

The development of energy storage technology is beneficial for the efficient use of energy and sustainable development. As an effectual approach for storing and transporting thermal energy, latent heat storage using phase change materials (PCMs) has attracted tremendous attention. However, low thermal conductivity, poor stability, and leakages are considerable challenges to the widespread application of solid–liquid PCMs. Composite phase change materials (CPCMs) were prepared by combining expanded graphite (EG) and sodium acetate trihydrate (CH3COONa·3H2O, SAT). EG as a supporting material plays a crucial part in both enhancing the thermal conductivity and preventing the melted PCMs from leakage. The chemical structure, micromorphology, thermal stability, thermal conductivity, phase change behavior and heat storage performance of SAT/EG CPCMs have been extensively investigated by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermal conductivity analysis, differential scanning calorimetry (DSC), and cycling stability measurement. The results of SEM indicate that EG with a loose and porous layered structure has a good molding effect and can adsorb SAT well. XRD and FTIR results show that only a simple physical combination between EG and SAT exists, and no new substances have been produced. Compared with pure SAT, thermal conductivity and supercooling tests show that the supercooling degree of the CPCMs was decreased and the thermal conductivity was increased by 205.1%. In addition, the addition of 2 wt% of disodium hydrogen phosphate dodecahydrate (Na2HPO4·12H2O, DHPD) as a nucleating agent and 0.5 wt% of gelatin as a thickening agent to SAT could reduce the supercooling degree and inhibit the phase separation well. Based on SAT/EG-8% CPCMs, an oven with phase change energy storage was designed and the heat storage/release performance of the oven was investigated under different operating conditions. [ABSTRACT FROM AUTHOR]

We elucidate the thermal properties of superionic conductors, which are of intense current interest for solid-state battery applications. The temperature-dependent thermal properties of superionic NaSbS2 were investigated by analyses of appropriate models revealing that a predominant contribution to thermal transport above the Debye temperature is from thermal diffusion. [ABSTRACT FROM AUTHOR]

A novel congruent melting compound Cs2Zn4V4O15 has been synthesized by conventional high-temperature solid-state reactions. The compound crystallizes in the monoclinic system, C2/c (No. 15) space group, with a = 15.724(4) Å, b = 5.3548(15) Å, c = 20.921(6) Å, β = 102.572(11)°, V = 1719.3(8) Å3, Z = 4. It is a cesium zinc vanadate with [VO4] units and [V2O7] dimers, which construct the final three-dimensional framework by binding to a one-dimensional zinc oxide chain. In addition, the optical properties and thermal stability of the compound have been studied, and the relationship between the structure and properties has been analyzed through first-principles calculations. [ABSTRACT FROM AUTHOR]

To fully exploit kraft lignin's potential in material applications, we need to achieve tight control over those key physicochemical lignin parameters that ultimately determine, and serve as proxy for, the properties of lignin-derived materials. Here, we show that fractionation combined with systematic (incremental) modification provides a powerful strategy to expand and controllably tailor lignin property space. In particular, the glass transition temperature (Tg) of a typical kraft lignin could be tuned over a remarkable and unprecedented 213 °C. Remarkably, for all fractions the Tg proved to be highly linearly correlated with the degree of derivatisation by allylation, offering such tight control over the Tg of the lignin and ultimately the ability to 'dial-in' this key property. Importantly, such control over this proxy parameter indeed translated well to lignin-based thiol–ene thermosetting films, whose Tgs thus covered a range from 2–124 °C. This proof of concept suggests this approach to be a powerful and generalisable one, allowing a biorefinery or downstream operation to consciously and reliably tailor lignins to predictable specifications which fit their desired application. [ABSTRACT FROM AUTHOR]

The design and synthesis of a highly sensitive non-metal surface-enhanced Raman scattering (SERS) substrate with excellent reusable properties is of significant interest because of its vast prospective applications in real-world and complicated detection environments. Here, an efficient non-noble-metal SERS substrate has been developed based on highly ordered arrays of graphene oxide (GO) decorated with ZIF-67 nanoparticles (GO/ZIF-67). Profiting from the synergistic effect of ZIF-67 and GO, the GO/ZIF-67 nanocomposite shows a high performance in terms of sensitivity and reproducibility. The limit of detection obtained from GO/ZIF-67 for rhodamine 6G probe molecules is at the level of 10−10 M, which is lower than previously reported limits for GO (10−8 M) and ZIF-67 (10−7 M) individually. Moreover, the GO/ZIF-67 nanocomposite can be renewed for reuse several times due to the exceptional thermal properties of graphene oxide. [ABSTRACT FROM AUTHOR]

This investigation includes the synthesis and characterization of a new series of ionic liquids (ILs) based on the tetraalkylammonium dication for the absorption of CO2, a step towards the development of more efficient and sustainable technologies. It was possible to synthesize amine-substituted PEG diacrylate by modifying poly(ethylene glycol) (PEG), which was then quaternized with 1-bromopentane to produce the IL PDBr. The other IL products, PDNTf2, PDBF4 and PDPF6, were synthesized via the metathesis of PDBr with the appropriate salt. The synthesized products were characterized using various techniques, such as FTIR, 1H and 13C NMR, elemental analysis, and density and viscosity meters, and evaluated as potential sorbents for CO2 capture. DSC and TGA were used to examine the thermal properties of the ILs. As observed from their thermal degradation behavior, the ILs exhibited two-stage disintegration with thermal stability up to 150 °C. The pressure drop method was used to study the sorption capacity of the ILs towards CO2. The sorption investigation showed that when the pressure is increased, the CO2 absorption increases. Equilibrium is reached in 40 minutes, demonstrating a rapid absorption rate. The IL with the [BF4]− anion (PDBF4) demonstrated a maximum sorption capacity of 0.577 mole fraction of CO2, and can be regenerated and reused efficiently with less than 0.5% variation from its original absorption capacity. The CO2 absorption capacity for the ILs with other anions follows the trend: Br ≈ NTf2 < PF6 < BF4. This work shows that tetraalkylammonium-based dicationic ILs are adaptable, making them a suitable material for many applications, including sustainable CO2 capture technology. [ABSTRACT FROM AUTHOR]

In this work, we prepared a new orange-red phosphor Li2La1−xTiTaO7:xSm3+ (abbreviated as LLTT:Sm3+) for white light-emitting diodes (w-LEDs). Its crystal structure, microstructure, photoluminescence characteristics, luminescence lifetime and thermal quenching properties were studied in depth. The LLTT:Sm3+ phosphor shows four intense emission peaks at 563, 597, 643, and 706 nm when excited at 407 nm. Thermal quenching is caused by the dipole–quadrupole (d–q) interaction of Sm3+ ions, and the optimum doping concentration of Sm3+ is x = 0.05. Meanwhile, the LLTT:0.05Sm3+ phosphor has a high overall quantum yield (QY = 59.65%) and almost no thermal quenching. The emission intensity at 423 K is 101.5% of the initial value at 298 K, while the CIE chromaticity coordinates barely change as the temperature rises. The fabricated white LED device exhibits excellent CRI and CCT values of 90.4 and 5043 K, respectively. These findings demonstrate that the LLTT:Sm3+ phosphor has promise in w-LED applications. [ABSTRACT FROM AUTHOR]

Single crystals of the quaternary chalcogenide BaCuGdTe3 were obtained by direct reaction of elements allowing for a complete investigation of the intrinsic electrical and thermal properties of this previously uninvestigated material. The structure was investigated by high-resolution single-crystal synchrotron X-ray diffraction, revealing an orthorhombic crystal structure with the space group Cmcm. Although recently identified as a semiconductor suitable for thermoelectric applications from theoretical analyses, our electrical resistivity and Seebeck coefficient measurements show metallic conduction, the latter revealing strong phonon-drag. Temperature dependent hole mobility reveals dominant acoustic phonon scattering. Heat capacity data reveal a Debye temperature of 183 K and a very high density of states at the Fermi level, the latter confirming the metallic nature of this composition. Thermal conductivity is relatively high with Umklapp processes dominating thermal transport above the Debye temperature. The findings in this work lay the foundation for a more detailed understanding of the physical properties of this and similar multinary chalcogenide materials, and is part of the continuing effort in investigating quaternary chalcogenide materials and their suitability for use in technological applications. [ABSTRACT FROM AUTHOR]

Single crystals of the quaternary chalcogenide BaCuGdTe3 were obtained by direct reaction of elements allowing for a complete investigation of the intrinsic electrical and thermal properties of this previously uninvestigated material. The structure was investigated by high-resolution single-crystal synchrotron X-ray diffraction, revealing an orthorhombic crystal structure with the space group Cmcm. Although recently identified as a semiconductor suitable for thermoelectric applications from theoretical analyses, our electrical resistivity and Seebeck coefficient measurements show metallic conduction, the latter revealing strong phonon-drag. Temperature dependent hole mobility reveals dominant acoustic phonon scattering. Heat capacity data reveal a Debye temperature of 183 K and a very high density of states at the Fermi level, the latter confirming the metallic nature of this composition. Thermal conductivity is relatively high with Umklapp processes dominating thermal transport above the Debye temperature. The findings in this work lay the foundation for a more detailed understanding of the physical properties of this and similar multinary chalcogenide materials, and is part of the continuing effort in investigating quaternary chalcogenide materials and their suitability for use in technological applications. [ABSTRACT FROM AUTHOR]

Tuning of thermal expansion properties is highly challenging due to the involvement of different mechanisms that contribute to thermal expansion in different materials. There are some reports that attribute to the tuning and modulation of thermal expansion properties mostly through guest interchange. Herein, we report for the first time a change in thermal expansion properties by changing a ligand without affecting the overall framework. A previously studied MOF, [Co(Pz)(TPA)] (1), has shown uniaxial colossal linear NTE and PTE with coefficients of thermal expansion (CTE) of −123 and 184 MK−1 along the principal axes X1 and X3, respectively, and a small PTE along X2 with a CTE of 21 MK−1 from 100 K to 450 K. Replacing pyrazine (Pz) ligand in 1 with 4,4′-bipyridine (Bpy), the thermal expansion property was changed significantly in the MOF Co[(Bpy)(TPA)] (2), although the crystal structures of 1 and 2 are analogous to each other. Compound 2 exhibits uniaxial NTE, PTE and ZTE with CTEs of −56.9, 114.26 and −0.38 MK−1 along the principal axes X1, X3 and X2, respectively, within a temperature range from 100 K to 450 K. [ABSTRACT FROM AUTHOR]

Liquid metal (LM) is a promising polymer filler because of its high dielectric properties and fracture flexibility. However, liquid metal is easy to agglomerate and unstable, which limits its application in silicone rubber (PDMS). In this work, a novel strategy to improve the stability of liquid metal and enhance its interfacial compatibility with silicone rubber was proposed by using core–shell silica-coated liquid metal nanoparticles (LM@SiO2–NH2) as a filler. When the filling amount is 40 wt%, the dielectric constant of the LM@SiO2–NH2/PDMS composite increases from 4.5 to 13.9, which is 340% of that of PDMS. The composite exhibits a dielectric loss of less than 0.008 at frequencies of 103–107 Hz. In addition, the mechanical properties of the composites are enhanced and the heat transfer performance and thermal stability show the best performance among the prepared composites. [ABSTRACT FROM AUTHOR]

Ammonium nitrate (AN) is a high energetic material that is being explored as a more eco-friendly replacement for ammonium perchlorate (AP) in composite solid propellants. The thermal decomposition properties of AN can greatly influence the thermal and combustion performance of high energetic formulations. To improve the thermal decomposition of AN, nanocrystalline (17.5 nm) cobalt–copper–nickel ferrite (CoCuNiFe2O4) was incorporated into AN using physical mixing. The thermal decompositions of pristine AN and AN + CoCuNiFe2O4 were compared to evaluate the better-performing energetic formulation. Simultaneous thermal analysis (thermogravimetry (TG)-differential scanning calorimetry (DSC)) was used to obtain information about the thermal decomposition properties of the AN + CoCuNiFe2O4 formulation. Decomposition of AN + CoCuNiFe2O4 occurred at a 10 °C lower temperature than that of pristine AN. Non-isothermal isoconversion methods were used to calculate the activation energy and pre-exponential factor of the thermal decomposition process using simultaneous thermal analysis data at 5, 10, and 15 °C min−1 heating rates. The non-isothermal isoconversion analysis suggested a lower activation energy barrier of AN + CoCuNiFe2O4 (4% decrement than pure AN) with a decreased pre-exponential factor. The thermo-kinetic investigations suggested that AN + CoCuNiFe2O4 can be used as a potential energetic ingredient in solid composite formulations for better thermal performance. [ABSTRACT FROM AUTHOR]

Films of cellulose nanocrystals (CNCs) with chiral nematic organization can show vivid iridescence that arises from their hierarchical structure. Unfortunately, the brittleness of the films limits their potential applications. In this paper, we investigate the incorporation of halloysite nanotubes (HNTs) into CNC films to prepare organic–inorganic composite films with enhanced mechanical properties, while preserving the chiral nematic structure and brilliant iridescence. The hybrid composite films containing 10 wt% HNTs are more elastic than pristine CNC films, with a 1.3-fold increase in tensile strength and a 1.6-fold increase in maximum strain. As well, the incorporation of HNTs slightly improves the thermal stability of the composite films. These materials mimic the hybrid composite structures of crab shells, leading to enhanced mechanical properties and thermal stability of CNC films while maintaining iridescence. [ABSTRACT FROM AUTHOR]

Dynamic crosslinked biobased vitrimers can be recycled, reprocessed and degraded via bon-exchange reactions. However, the competitive raw materials and tedious preparation process bring challenges for application of these sustainable polymers. In this work, a series of itaconic acid-based vitrimers owning dual-dynamic networks (SV1, SV2, SV3, SV4 and SV5) were prepared by one-pot inverse vulcanization, which resolved these aforementioned issues simultaneously. In these vitrimers: sulfur (S8) and itaconic acid (IA) were selected as the chief constituents that could be obtained from industrial/agricultural byproducts; 1,4-butanediol diglycidyl ether (BDE) was used as a crosslinker to regulate the network performance; 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) was utilized as a catalyst for reducing the reaction temperature to a mild range (130 °C) and accelerating transesterification reactions (TERs). The resultant vitrimers exhibited good solvent resistance and thermal stability. In particular, SV5 maintained usable thermal and mechanical properties, with a tensile strength, Young's modulus, toughness, Td5 and Tg of 6.18 MPa, 108.97 MPa, 1.71 MJ m−3, 212 °C and 19 °C, respectively. Benefitting from the exchange of disulfide bonds and TERs, these vitrimers could experience stress relaxation at 100 °C, and the relaxation time decreased from 531 s to 13 s from SV1 to SV5 as the crosslinker content decreased. Accordingly, they could be physically recycled, repaired, welded and chemically degraded at a mild temperature. This work provides a "green" (yet efficient) strategy to prepare vitrimers in one pot, thereby paving a way to obtaining sustainable polymers from industrial and agricultural byproducts. [ABSTRACT FROM AUTHOR]

To understand the mechanism of intracellular thermal transport, thermal properties must be elucidated, particularly thermal conductivity and specific heat capacity. However, these properties have not been extensively studied. In this study, we developed a cellular temperature measurement device with a high temperature resolution of 1.17 m °C under wet conditions and with the ability to introduce intracellular local heating using a focused infrared laser to cultured cells on the device surface. Using this device, we evaluated the thermal properties of single cells based on their temperature signals and responses. Measurements were taken using on-chip-integrated microthermistors with high temperature resolution at varying surrounding temperatures and frequencies of local infrared irradiation on cells prepared on the sensors. Frequency spectra were used to determine the intensities of the temperature signals with respect to heating times. Signal intensities at 37 °C and a frequency lower than 2 Hz were larger than those at 25 °C, which were similar to those of water. The apparent thermal conductivity and specific heat capacity, which were determined at different surrounding temperatures and local heating frequencies, were lower than and similar to those of water at 37 °C and 25 °C, respectively. Our results indicate that the thermal properties of cells depend on both temperatures and physiological activities in addition to local heating frequencies. [ABSTRACT FROM AUTHOR]

Cobalt-containing materials are of interest for a wide range of applications, from biomaterials to solid-state lasers in optics. For instance, Co2+ is known to trigger the formation of new blood vessels, i.e. angiogenesis. Here, the use of phosphate glasses as a vehicle for local release of Co2+ ions is an attractive strategy to overcome the vascularisation limitation in tissue engineering. This study aimed to establish structure–property correlations as a function of the coordination environment of cobalt in 45P2O5–(30 − x)CaO–25Na2O–xCoO (x: 0.01 to 10 mol%) glasses. Constant polymerization and O/P ratio, resulting ultimately in constant basicity, were shown by ICP-OES and Raman spectroscopy. The latter, combined with EPR analysis, indicated that Co2+ was the predominant oxidation state and the presence of Co3+ can be excluded. UV–vis–NIR absorption spectra showed that the ratio between Co2+ in four- and six-fold coordination remained constant throughout the glass series. Their thermal properties measured by DSC and heating microscopy did not change much in the substitution range studied here. The steady trend in Tg values suggests a compensation between two opposite effects caused by the presence of four and six-fold coordinated Co2+, both being present at a constant ratio throughout the glasses. Accordingly, the higher field strength of Co2+ compared to that of Ca2+ is expected to strengthen the glass network. In contrast, four-fold coordinated cobalt is expected to weaken the network by connecting fewer fragments of the phosphate glass network than six-fold coordinated cobalt. These results indicate that the structural properties of the glasses with constant basicity are influenced by the coordination number of Co2+. [ABSTRACT FROM AUTHOR]

A Nd3+-doped Ca3Nb(Al0.5Ga0.5)3Si2O14 (Nd:CNAGS) crystal with dimensions 50 × 80 × 16 mm³ was grown for the first time using the Czochralski (Cz) method as a potential material for ultrafast laser application and elastic optical modulators. The thermal expansion coefficients in different directions show a small difference, which means that the crystal expands more uniformly and could reduce the internal stress concentration when the temperature changes. The specific heat of Nd:CNAGS in the temperature range of 25-300 °C was in the range of 0.632-0.988 J g-1 K-1. The thermal conductivity of the crystal is anisotropic, and the thermal conductivity in the z direction increases with the increase of temperature and is obviously greater than that in the x direction. The optical properties of the crystal, including absorption, transmission, and fluorescence spectra, have been systematically analyzed; the strongest absorption peak with a full width at half-maximum (FWHM) of 19 nm is centered at 805 nm wavelength, and the broad emission band with a peak at 1066 nm has an FWHM of 16 nm. The experimental line strength, the calculated spectral line intensities, the spontaneous radiation probability, the fluorescence branching ratio, and the radiation lifetime are obtained using the Judd-Ofelt (J-O) theory. A 1.06 μm continuous-wave (CW) laser output was realized using the Nd:CNAGS crystal. The maximum output power at 1.06 μm wavelength is 1.54 W at an incident pump power of 12.87 W under an output coupler of 5% along the x-axis direction, corresponding to an optical-to-optical conversion efficiency of 11.97% and a slope efficiency η of 12.28%. [ABSTRACT FROM AUTHOR]

In this study, a novel temperature-sensitive material, Sr3Y2Ge3O12:Bi3+,Sm3+ phosphor, was successfully synthesized by a solid-state reaction method. Under 376 nm light excitation, the as-prepared phosphor presents both blue emissions of Bi3+ and orange red emissions of Sm3+ due to energy transfer from Bi3+ to Sm3+. Owing to the significant difference in thermal quenching properties and the distinguishable emission between Bi3+ and Sm3+ ions, the temperature sensing performance of the prepared phosphor was evaluated by measuring the fluorescence intensity ratio (FIR) of Sm3+versus Bi3+. More importantly, for the first time, it was found that the absolute and relative sensitivities of Sr3Y2Ge3O12:Bi3+,Sm3+ could be tuned by changing the concentration of activators to determine the optimal temperature measurement conditions, which opened up the possibility of improving the performance of fluorescence temperature sensing materials. [ABSTRACT FROM AUTHOR]

Hydroxyl groups of several industrial grade lignins are esterified by palladium-catalyzed hydroesterification reactions with CO and olefins, fatty esters or 1,3-butadiene. The reaction is efficient and salt-free and allows the introduction of aliphatic chains to lignin through the ester linkage. Technical and modified lignins are characterized by NMR, IR, and SEC and their thermal properties are evaluated by DSC. The esterified lignins show modified glass transition temperatures that depend on the substitution degree of the hydroxyl groups and on the nature of the aliphatic chains that have been introduced. The implementation of this catalysis also provides the possibility of inserting new reactive functionalities such as esters or unsaturations from abundant and/or biobased reactants. [ABSTRACT FROM AUTHOR]

Carbazole-substituted N-heterocyclic carbene (NHC)–gold complexes have exhibited diverse structural features and interesting thermal properties. The role of the remotely linked carbazole group to mesoionic carbene in gold(I)–NHC complexes has been addressed in this paper. Thus, we have synthesized and characterized neutral gold–mesoionic carbene monomers tagged with carbazole groups. The mononuclear gold(I)–carbene complexes [(L1)AuCl] (1) and [(L2)AuCl] (2), where L1.HI = 1-(naphth-1-yl)-3-methyl-4-(carbazolylmethyl)-1,2,3-triazolium iodide and L2.HI = 1-(mesityl)-3-methyl-4-(carbazolylmethyl)-1,2,3-triazolium iodide, were synthesized and characterized. This new class of complexes exhibited interesting gold–hydrogen bonding. In addition, the thermal properties of 1 and 2 were investigated. Density functional theory (DFT) calculations and natural bond orbital (NBO) analysis were carried out on a model system, [(L′)AuCl] (1A), where L′ = 1-phenyl-4-methyl-carbazole-1,2,3-triazol-ylidene, to realize the bonding situations. The calculated metrics agreed reasonably well with the experimental observations. [ABSTRACT FROM AUTHOR]

We report for the first time the synthesis of heterobimetallic block copolymers with a combined main-chain/side-chain topology. The photophysical, electrochemical, and thermal properties and ring-opening metathesis polymerization-induced crystallization-driven self-assembly (ROMPI-CDSA) behavior of these polymers can be significantly modulated by switching the metal identity. [ABSTRACT FROM AUTHOR]

Given the current environmental crisis caused by polymers, we have seen that it is mandatory to make changes in the way we produce, consume, and, at the downstream, dispose, and manage polymeric materials after use. For applications where recycling might not be the adequate answer, or landfilling is highly likely to occur, (bio)degradable polymers can play an important role. This appraisal acknowledges the most important synthetic (bio)degradable polymers, noticeably polyesters, and their potential for substitution of traditional persistent ones, in terms of thermal and mechanical properties and more adequate fate in controlled compostable media or instead in natural environments. Special focus is given to bio-based poly(lactic acid), poly(butylene succinate) and furan-based polyesters. Alternatively, the most recent progress and contributions to rendering fossil-based polymers such as poly(caprolactone) and poly(glycolic acid) greener are discussed. [ABSTRACT FROM AUTHOR]

Ba1−xGd1−yLax+yCo2O6−δ (BGLC) compositions with large compositional ranges of Ba, Gd, and La have been characterised with respect to phase compositions, structure, and thermal and chemical expansion. The results show a system with large compositional flexibility, enabling tuning of functional properties and thermal and chemical expansion. We show anisotropic chemical expansion and detailed refinements of emerging phases as La is substituted for Ba and Gd. The dominating phase is the double perovskite structure Pmmm, which is A-site ordered along the c-axes and with O vacancy ordering along the b-axis in the Ln-layer. Phases emerging when substituting La for Ba are orthorhombic Ba-deficient Pbnm and cubic LaCoO3-based R3¯c. When La is almost completely substituted for Gd, the material can be stabilised in Pmmm, or cubic Pm3¯m, depending on thermal and atmospheric history. We list thermal expansion coefficients for x = 0–0.3, y = 0.2. [ABSTRACT FROM AUTHOR]

Ba1−xGd1−yLax+yCo2O6−δ (BGLC) compositions with large compositional ranges of Ba, Gd, and La have been characterised with respect to phase compositions, structure, and thermal and chemical expansion. The results show a system with large compositional flexibility, enabling tuning of functional properties and thermal and chemical expansion. We show anisotropic chemical expansion and detailed refinements of emerging phases as La is substituted for Ba and Gd. The dominating phase is the double perovskite structure Pmmm, which is A-site ordered along the c-axes and with O vacancy ordering along the b-axis in the Ln-layer. Phases emerging when substituting La for Ba are orthorhombic Ba-deficient Pbnm and cubic LaCoO3-based R3¯c. When La is almost completely substituted for Gd, the material can be stabilised in Pmmm, or cubic Pm3¯m, depending on thermal and atmospheric history. We list thermal expansion coefficients for x = 0–0.3, y = 0.2. [ABSTRACT FROM AUTHOR]

A GaNbO4 single crystal (ϕ = 24 mm) was successfully grown for the first time by the Czochralski (CZ) method, and the thermal and optical properties were systematically studied. The structure parameters were calculated and belong to the monoclinic C2/m space group. The half-peak width of the rocking curve is 26.63 arcsec, indicating that the crystal is of relatively high quality. The specific heat, thermal diffusion coefficient, and thermal conductivity were measured systematically. The thermal expansion coefficients of the GaNbO4 crystal in different directions were obtained and it is proved that the GaNbO4 crystal has negative thermal expansion along the crystallographic b-axis. The orientation relationship between the thermal expansion ellipsoid axis and the crystallographic axis is determined. The UV-vis diffuse reflectance spectra and the transmittance spectra of the GaNbO4 crystal were measured, and the band gap and the orientation relationship between the optical axis and crystallographic axis were confirmed. The chemical composition was analyzed using X-ray photoelectron spectroscopy (XPS). [ABSTRACT FROM AUTHOR]

A series of Ba–MII complexes with allylmalonic acid anions (Amal) [BaMII(Amal)2(H2O)3]n (MII = Mn (1), Co (2), Cu (3), and Zn (4)) were synthesized by the reaction of the corresponding transition metal sulfates and barium allylmalonate. The complexes were characterized by IR and EPR spectroscopy, elemental analysis, magnetochemical and solid phase thermal decomposition studies as well as powder and single-crystal X-ray crystallography. The main structural block {MII(Amal)2(H2O)x} (x = 1 for M = Cu, x = 2 for M = Mn, Co, and Zn) in 1–4 is formed by two chelate allylmalonate anions and water molecule(s), which are surrounded by Ba2+ ions. The magnetic measurements of paramagnetic compounds revealed weak ferromagnetic interactions between copper(II) ions in 3, and slow magnetic relaxation in non-zero field (HDC = 1500 Oe) for 2. According to the TGA data of 1–4, they are decomposed via different pathways in the case of MnII, CoII, CuII, and ZnII since the metal ions catalyze different types of processes. However, all the complexes undergo polymerization of the allyl fragment. [ABSTRACT FROM AUTHOR]

In this work, the polar tetrahedron [PN2O2] was revealed as a new deep-ultraviolet (deep-UV) nonlinear optically active unit. Accordingly, a thermodynamically stable compound (PNO) consisting of the polar [PN2O2] units was predicted and suggested as a promising candidate for deep-UV nonlinear optical (NLO) materials. Compared with other deep-UV materials known to date, PNO possesses the strongest second harmonic generation (SHG) coefficient (about 6 times that of KH2PO4 (KDP)). Moreover, its three-dimensional connectivity endows it with good mechanical and thermal properties. Therefore, PNO should be a new option for non-π-conjugated deep-UV NLO materials. [ABSTRACT FROM AUTHOR]

A strategy for modifying thermal expansion properties in dichroic, charge-transfer cocrystals is described. A solid-state Diels–Alder reaction is used to covalently connect adjacent molecules in the cocrystal, and thermal expansion along the direction of these bonds is reduced when compared to the unreacted cocrystals. [ABSTRACT FROM AUTHOR]

The heterometallic complex [RuNO(NO2)4OHNi(En)2] was prepared by the reaction of [RuNO(NO2)4OH]2− with Ni2+ in the presence of a small excess of ethylenediamine. According to single-crystal XRD, the ruthenium fragment is coordinated to the nickel atom through μ-OH and the bidentate (N, O) nitro-ligand. Bidentate ethylenediamine ligands complete the coordination sphere of nickel. The thermal decomposition of the complex in reductive atmosphere with the heating rate of 1 K min−1 allowed the preparation of a single-phase Ni0.5Ru0.5 solid solution. The crystallite size of the prepared nanoalloy varies in the range of 21–29 nm. The catalytic properties of the prepared nanoalloy in the CO methanation reaction closely resemble those of pure nickel. Yet, in the side reaction of CO to CO2 oxidation, the Ni0.5Ru0.5 solid solution demonstrates greater activity in the low-temperature range. [ABSTRACT FROM AUTHOR]

Jojoba oil ester has been functionalized with alcohol groups via hydrohydroxymethylation (HHM) catalyzed by a Rh/amine system. In the optimized conditions, a full conversion together with a 99% yield in alcohol products were obtained. The catalytic system has been recycled via a chromatographic technique at least 10 times without notable loss of activity. The hydrohydroxymethylated products have been succesfully used as monomers for the synthesis of a new biobased polyurethane possessing good thermal and mechanical properties. [ABSTRACT FROM AUTHOR]

Three non-centrosymmetric (NCS) alkaline earth vanadyl(IV) phosphate hydrates, M(VO)2(PO4)2·4H2O (M = Ca, Sr, Ba) 1–3, have been successfully synthesized by a mild hydrothermal technique. The birefringence of 1–3 was calculated to be 0.093@1064 nm, 0.070@1064 nm and 0.133@1064 nm by first principles calculations, respectively. The large birefringence mainly comes from the perfect parallel arrangement of 2[V2P2O14]∞ layers and the force of hydrogen bonds, which is conducive for the enhancement of polarization anisotropy. Furthermore, we also studied other optical and thermal properties for the title compounds as well as the relationship between structures and properties. The results provide a new perspective for exploring nonlinear optical (NLO) materials with large birefringence in vanadyl phosphate hydrates. [ABSTRACT FROM AUTHOR]

Herein, we present a strategy to introduce above-room temperature non-centrosymmetry into two-dimensional halide double perovskites (A′4M′M′′X8) using a halogenated A′-site organic linker, 3-chloro/bromo propyl amine. These crystals exhibit anisotropic polarization with three orders of magnitude variation between different crystallographic axes. The non-centrosymmetry is further confirmed by piezo-force microscopy studies and its role in the thermal and optical properties was investigated. [ABSTRACT FROM AUTHOR]

In this study, a theoretical insight into two newly designed novel CL-20 based high performance energetic compounds, namely bis(nitromethyl)-tetranitrohexaaza-isowurtzitane (BNMTNIW) and bis(nitratomethyl)-tetranitrohexaaza-isowurtzitane BNIMTNIW), is reported. The title compounds are expected to exhibit good densities, 2.05 g cm−3 and 1.98 g cm−3, respectively, and high positive enthalpies of formation and and excellent detonation performance (DP = 44.18 and 41.42 GPa, Dv = 9735 and 9460 m sec−1), respectively. Computed bond dissociation energies (BDEs) and impact sensitivities (IS) suggest that these molecules are more stable than 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW, CL-20). We also propose a synthetic strategy for the preparation of BNMTNIW and BNIMTNIW from a commercially available starting material, glyoxal. IR and Raman spectra of BNMTNIW and BNIMTNIW are predicted. These attractive propulsive and explosive properties and better thermal stability and sensitivity than CL-20 (HNIW) suggest the great potential of the title compounds as high energy density materials. [ABSTRACT FROM AUTHOR]

The amidosulphates Mg(NH2SO3)2·4H2O (P21/c), Mg(NH2SO3)2·3H2O (P1¯), Ca(NH2SO3)2·4H2O (C2/c), Ca(NH2SO3)2·H2O (P212121), Sr(NH2SO3)2·4H2O (C2/c), Sr(NH2SO3)2·H2O (P21/c) and Ba(NH2SO3)2 (Pna21) could be obtained as cm-sized crystals from aqueous solutions of the corresponding metal carbonates, hydroxides and amidosulphonic acid, respectively, by careful control of the crystallisation conditions. β-Sr(NH2SO3)2 (Pc) and α-Sr(NH2SO3)2 (P21) could be obtained by careful thermal dehydration of Sr(NH2SO3)2·H2O. Their crystal structures were determined by single-crystal XRD and revealed a rich structural diversity with a significant tendency to form non-centrosymmetric crystals. The compounds were characterised by powder XRD, FT-IR, Raman and UV/vis spectroscopy and thermogravimetry. Temperature programmed single-crystal XRD, powder XRD and Raman spectroscopy, as well as DFT calculations were employed to aid the interpretation of vibrational and thermal properties. For the first time, SHG measurements were performed on metal amidosulphates, revealing the SHG intensities of β-Sr(NH2SO3)2 and Ba(NH2SO3)2 that were comparable to quartz and KDP. Thermal decomposition was additionally studied by the preparation of reaction intermediates, serendipitously revealing the formation of S4N4 as the decomposition product. This unprecedented reaction represents the first sulphur nitride synthesis process that neither employs a sulphur halide nor elemental sulphur. [ABSTRACT FROM AUTHOR]

The amidosulphates Mg(NH2SO3)2·4H2O (P21/c), Mg(NH2SO3)2·3H2O (P1¯), Ca(NH2SO3)2·4H2O (C2/c), Ca(NH2SO3)2·H2O (P212121), Sr(NH2SO3)2·4H2O (C2/c), Sr(NH2SO3)2·H2O (P21/c) and Ba(NH2SO3)2 (Pna21) could be obtained as cm-sized crystals from aqueous solutions of the corresponding metal carbonates, hydroxides and amidosulphonic acid, respectively, by careful control of the crystallisation conditions. β-Sr(NH2SO3)2 (Pc) and α-Sr(NH2SO3)2 (P21) could be obtained by careful thermal dehydration of Sr(NH2SO3)2·H2O. Their crystal structures were determined by single-crystal XRD and revealed a rich structural diversity with a significant tendency to form non-centrosymmetric crystals. The compounds were characterised by powder XRD, FT-IR, Raman and UV/vis spectroscopy and thermogravimetry. Temperature programmed single-crystal XRD, powder XRD and Raman spectroscopy, as well as DFT calculations were employed to aid the interpretation of vibrational and thermal properties. For the first time, SHG measurements were performed on metal amidosulphates, revealing the SHG intensities of β-Sr(NH2SO3)2 and Ba(NH2SO3)2 that were comparable to quartz and KDP. Thermal decomposition was additionally studied by the preparation of reaction intermediates, serendipitously revealing the formation of S4N4 as the decomposition product. This unprecedented reaction represents the first sulphur nitride synthesis process that neither employs a sulphur halide nor elemental sulphur. [ABSTRACT FROM AUTHOR]

Halometallate ionic liquids provide new opportunities for industrial catalytic processes because of their unique blend of physical and chemical properties. Tunability underpins the success of ionic liquids because small structural changes can have drastic effects on either property. Catalysis can be optimised by adjusting structures to target properties such as Lewis basicity and acidity, but the structural changes have simultaneous impacts on physical properties. In this work, we provide a thorough, methodical, and reliable list of thermal parameters to help define temperature limits to prevent catalyst poisoning and limit the need to replace costly and environmentally demanding solvents. Mechanistic insights show that decomposition is particularly detrimental for halometallate ionic liquids, and life cycle analysis highlights that lower levels of organic cations are better for economic and environmental sustainability. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) quantum materials are poised to transform conventional electronics for a wide spectrum of applications that will encompass chemical sciences. For the study of thermal transport in single-layer (1L) or multi-layer transition metal dichalcogenides (TMDs), this work explores the combination of density functional theory (DFT) and algorithmic training for the generation of a moment tensor potential (MTP) that models 1L-MoS2, 1L-WS2 and their alloys, and demonstrates a synergy of theoretical techniques that is anticipated to play an important role in the field. From a high-performance computing perspective, these yield very convenient inter-atomic (or inter-molecular in other contexts) potentials that are useful to predict the response of quantum materials to thermal perturbations, or other driving forces. We show that our trained MTP functions successfully describe vibrational properties of the systems, and their thermal conductivities. The trained potential displays consistent agreement with DFT calculations, as well as the Stillinger–Weber (SW) potential. We also find that the thermal conductivity of the 2D alloys is little affected by sulfur vacancies. This is a behavior that may aid the fine-tuning of material's thermal properties for heat management and energy storage and conversion applications. [ABSTRACT FROM AUTHOR]