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Western Hunan province and its surrounding areas are significant targets for shale gas exploration and development in southern China, where the black shale of the lower Cambrian Niutitang Formation and Wunitang Formation is extensively distributed. Geochemical analysis was conducted on the lower Cambrian black shale from a new exploration well of XAD1 located at the southeast margin of the Yangtze paraplatform, followed by a discussion on gas-bearing properties using molecular dynamics simulation. The geochemical characteristics indicate that the black shale in well XAD1 was primarily deposited in a strongly reducing marine environment, with organic matter predominantly composed of type I kerogen derived from algae. Currently, it has reached a stage of high to over maturity with limited potential for liquid hydrocarbon generation. The recovery of the original hydrocarbon generation potential shows that they are excellent source rocks and have completed the main hydrocarbon generation evolution. Despite the favorable conditions for shale gas formation observed in well XAD1, the low measured gas content within the Niutitang Formation suggests that other geological factors may have contributed to a substantial loss of shale gas. Gas adsorption simulation reveals that the maximum methane adsorption capacity (15.77 m3/t) was achieved by Niutitang shale during the late Silurian period when there was an abundant source of natural gas without any influence from CO2, H2O or other molecules. However, due to a lack of natural gas replenishment and subsequent tectonic uplift and subsidence causing variations in temperature and pressure, the methane adsorption capacity gradually decreased (to 6.56 m3/t). Furthermore, water occurrence within the shale reservoir further reduced the methane adsorption capacity (below 2 m3/t), while tectonic activities exacerbated the loss of shale gas potential within this study area. The findings indicate that the dynamic alteration of gas-bearing properties in shale reservoirs due to tectonic movements is a crucial factor influencing the success rate of shale gas exploration in the study area, provided that there are sufficient gas resources and superior reservoir conditions. [ABSTRACT FROM AUTHOR]

Deep marine shale gas reservoirs are extremely rich in the Sichuan basin in China. However, due to the in situ conditions with high temperature and high pressure (HTHP), in particular reservoir pressure being usually much higher than the test pressure, it is difficult to accurately clarify the adsorption behavior, as seepage theory plays an important role in shale gas reserves evaluation. Therefore, three kinds of sorbent, including illite, quartz and kerogen, and two simulation methods, containing the grand canonical ensemble Monte Carlo method and molecular dynamics method, are synthetically used to determine the methane adsorption behavior under HTHP. The results show that both absolute adsorption and excess adsorption decrease with the increase of temperature. When the pressure increases, the absolute adsorption increases quickly and then slowly, and the excess adsorption first increases and then decreases. The superposition of wall potential energy is strongest in a circular hole, second in a square hole, and weakest in a narrow slit. The effect of pore size increases with the decrease of the pore diameter. Under HTHP, multi-layer adsorption can occur in shale, but the timing and number of layers are related to the sorbent type. [ABSTRACT FROM AUTHOR]

We celebrate the legacies of our friend and mentor Professor Lianshou Liu who was one of the pioneers for the phenomenology of multi-particle interactions and initiated the physics of relativistic heavy-ion collisions in China. In this article, we discuss some of the recent exciting experimental observations on the collective phenomena including collectivity, chirality, criticality, strangeness production, and thermal equilibrium in high-energy nuclear collisions. Future directions, especially the physics at high baryon density, will be discussed with a focus on the first-order phase boundary and hyperon–nucleon interactions. [ABSTRACT FROM AUTHOR]

In shale reservoirs, the organic pores with various structures formed during the thermal evolution of organic matter are the main storage site for adsorbed methane. However, in the process of thermal evolution, the adsorption characteristics of methane in multi type and multi-scale organic matter pores have not been sufficiently studied. In this study, the molecular simulation method was used to study the adsorption characteristics of methane based on the geological conditions of Longmaxi Formation shale reservoir in Sichuan Basin, China. The results show that the characteristics of pore structure will affect the methane adsorption characteristics. The adsorption capacity of slit-pores for methane is much higher than that of cylindrical pores. The groove space inside the pore will change the density distribution of methane molecules in the pore, greatly improve the adsorption capacity of the pore, and increase the pressure sensitivity of the adsorption process. Although the variation of methane adsorption characteristics of different shapes is not consistent with pore size, all pores have the strongest methane adsorption capacity when the pore size is about 2 nm. In addition, the changes of temperature and pressure during the thermal evolution are also important factors to control the methane adsorption characteristics. The pore adsorption capacity first increases and then decreases with the increase of pressure, and increases with the increase of temperature. In the early stage of thermal evolution, pore adsorption capacity is strong and pressure sensitivity is weak; while in the late stage, it is on the contrary. [ABSTRACT FROM AUTHOR]

The adsorption kinetic characteristics of CH4, CO2, and N2 in coal provide crucial information for increasing coal seam gas recovery. In this study, isothermal adsorption kinetics experiments were conducted using automatic high-pressure gas adsorption analyzer to reveal differences in adsorption kinetic characteristics of CH4, CO2, and N2 in coal. The research shows that, before reaching adsorption equilibrium, the adsorption ratio of CO2 was higher than that of N2 while that of CH4 was the smallest. The initial adsorption rates of CO2, CH4, and N2 were 1998, 205, and 76 cm3 g−1 h−1, respectively. The order of decreasing gas adsorption rate with respect to the fluctuation zone was CO2 → N2 → CH4. Before reaching adsorption equilibrium, the gas adsorption ratio at high temperature was higher than that at low temperature. The adsorption rates (Rt) of gas were divided into a rapid decay zone (Rt > 0.1 Qe/h), slow decay zone (0.01 Qe/h < Rt < 0.1 Qe/h), and an adsorption equilibrium zone (|Rt| < 0.01 Qe/h). Among the pseudo-first-order kinetic equation, the Fickian diffusion model and the dynamic diffusion model, the latter can best describe the adsorption kinetic process of coal. This work is expected to improve the theoretical basis of enhancing coal seam gas recovery and enrich the theory of gas adsorption in coal. [ABSTRACT FROM AUTHOR]

The recent outbreak of coronavirus disease (COVID‐19) in China caused by the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has led to worldwide human infections and deaths. The nucleocapsid (N) protein of coronaviruses (CoVs) is a multifunctional RNA binding protein necessary for viral RNA replication and transcription. Therefore, it is a potential antiviral drug target, serving multiple critical functions during the viral life cycle. This study addresses the potential to repurpose antiviral compounds approved or in development for treating human CoV induced infections against SARS‐CoV‐2 N. For this purpose, we used the docking methodology to better understand the inhibitory mechanism of this protein with the existing 34 antiviral compounds. The results of this analysis indicate that rapamycin, saracatinib, camostat, trametinib, and nafamostat were the top hit compounds with binding energy (−11.87, −10.40, −9.85, −9.45, −9.35 kcal/mol, respectively). This analysis also showed that the most common residues that interact with the compounds are Phe66, Arg68, Gly69, Tyr123, Ile131, Trp132, Val133, and Ala134. Subsequently, protein‐ligand complex stability was examined with molecular dynamics simulations for these five compounds, which showed the best binding affinity. According to the results of this study, the interaction between these compounds and crucial residues of the target protein were maintained. These results suggest that these residues are potential drug targeting sites for the SARS‐CoV‐2 N protein. This study information will contribute to the development of novel compounds for further in vitro and in vivo studies of SARS‐CoV‐2, as well as possible new drug repurposing strategies to treat COVID‐19 disease. [ABSTRACT FROM AUTHOR]

In the last three decades, the air pollution is the main problem to affecthumanhealth and the environment in China and its contaminants include SO2, NH3, H2S,NO2,NOand CO. In thiswork,we employed grand canonical Monte Carlo simulations to investigate the adsorption capability of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) for these toxic gases. Eighty-nine MOFs and COFs were studied, and top-10 adsorption materials were screened for each toxic gas at room temperature.Dependence of the adsorption performance on the geometry and constructed element of MOFs/COFs was determined and the adsorption conditions were optimised. The open metal sites have mainly influenced the adsorption of NH3, H2S, NO2 and NO. Especially, the X-DOBDC and XMOF- 74 (X = Mg, Co, Ni, Zn) series of materials containing open metal sites are all best performance for adsorption of NH3 to illustrate the importance of electrostatic interaction. Our simulation results also showed that ZnBDC and IRMOF-13 are good candidates to capture the toxic gases NH3, H2S, NO2, NO and CO. This work provides important insights in screening MOF and COF materials with satisfactory performance for toxic gas removal. [ABSTRACT FROM AUTHOR]

As a first qualitative assessment tool, LOVECLIM has been used to investigate the interactions between insolation, ice sheets and the East Asian Monsoon at the Marine Isotopic Stage 13 (MIS-13) in work by Yin et al. (Clim Past 4:79-90, , Clim Past 5:229-243, ). The results are in need of validation with a more sophisticated model, which is done in this work with the ARPEGE atmospheric general circulation model. As in the Earth system Model of Intermediate Complexity, LOVECLIM, ARPEGE shows that the northern hemispheric high insolation in summer leads to strong MIS-13 monsoon precipitation. Data from the Chinese Loess Plateau indicate that MIS-13 was locally a warm and humid period (Guo et al. in Clim Past 5:21-31, ; Yin and Guo in Chin Sci Bull 51(2):213-220, ). This is confirmed by these General Circulation Model (GCM) results, where the MIS-13 climate is found to be hotter and more humid both in the presence and absence of any added ice sheets. LOVECLIM found that the combined effects of the ice sheets and their accompanying SSTs contribute to more precipitation in eastern China, whilst in ARPEGE the impact is significant in northeastern China. Nonetheless the results of ARPEGE confirm the counter-intuitive results of LOVECLIM where ice sheets contribute to enhance monsoon precipitation. This happens through a topography induced wave propagating through Eurasia with an ascending branch over northeastern China. A feature which is also seen in LOVECLIM. The SST forcing in ARPEGE results in a strong zonal temperature gradient between the North Atlantic and east Eurasia, which in turn triggers an atmospheric gravity wave. This wave induces a blocking Okhotskian high, preventing the northwards penetration of the Meiyu monsoon front. The synergism between the ice sheets and SST is found through the factor separation method, yielding an increase in the Meiyu precipitation, though a reduction of the Changma precipitation. The synergism between the ice sheets and SST play a non-negligible role and should be taken into consideration in GCM studies. Preliminary fully coupled AOGCM results presented here further substantiate the finding of stronger MIS-13 monsoons and a reinforcement from ice sheets. This work increases our understanding of the signals found in the paleo-observations and the dynamics of the complex East Asian Summer Monsoon. [ABSTRACT FROM AUTHOR]

The equation of state of tantalum (Ta) has been investigated to 100 GPa and 3,000 K using the first-principles molecular dynamics method. A large volume dependence of the thermal pressure of Ta was revealed from the analysis of our data. A significant temperature dependence of the calculated effective Grüneisen parameters was confirmed at high pressures. This indicates that the conventional approach to analyze thermal properties using the Mie-Grüneisen approximation is likely to have a significant uncertainty in determining the equation of state for Ta, and that an intrinsic anharmonicity should be considered to analyze the equation of state. [ABSTRACT FROM AUTHOR]

Severely ill coronavirus disease 2019 (COVID-19) patients show elevated concentrations of pro-inflammatory cytokines, a situation commonly known as a cytokine storm. The p38 MAPK receptor is considered a plausible therapeutic target because of its involvement in the platelet activation processes leading to inflammation. This study aimed to identify potential natural product-derived inhibitory molecules against the p38α MAPK receptor to mitigate the eliciting of pro-inflammatory cytokines using computational techniques. The 3D X-ray structure of the receptor with PDB ID 3ZS5 was energy minimized using GROMACS and used for molecular docking via AutoDock Vina. The molecular docking was validated with an acceptable area under the curve (AUC) of 0.704, which was computed from the receiver operating characteristic (ROC) curve. A compendium of 38,271 natural products originating from Africa and China together with eleven known p38 MAPK inhibitors were screened against the receptor. Four potential lead compounds ZINC1691180, ZINC5519433, ZINC4520996 and ZINC5733756 were identified. The compounds formed strong intermolecular bonds with critical residues Val38, Ala51, Lys53, Thr106, Leu108, Met109 and Phe169. Additionally, they exhibited appreciably low binding energies which were corroborated via molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) calculations. The compounds were also predicted to have plausible pharmacological profiles with insignificant toxicity. The molecules were also predicted to be anti-inflammatory, kinase inhibitors, antiviral, platelet aggregation inhibitors, and immunosuppressive, with probable activity (Pa) greater than probable inactivity (Pi). ZINC5733756 is structurally similar to estradiol with a Tanimoto coefficient value of 0.73, which exhibits anti-inflammatory activity by targeting the activation of Nrf2. Similarly, ZINC1691180 has been reported to elicit anti-inflammatory activity in vitro. The compounds may serve as scaffolds for the design of potential biotherapeutic molecules against the cytokine storm associated with COVID-19. [ABSTRACT FROM AUTHOR]