2,185 results on '"Molecular dynamics"'
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2. Collisional model of nanoparticles molten at high temperature
3. Understanding the sorption of paraben on plastics using molecular dynamics simulations
4. Innovative multiscale analysis of environmental effects on fracture properties in amorphous alumina ceramics
5. A comparative study of the electronic and thermal properties of [formula omitted]-graphyne and [formula omitted]-graphdiyne nanoscrolls: Implications for thermoelectric applications
6. Effect of interlayer spacing on the mechanical properties of the graphene oxide/thermoplastic polyurethane nanocomposite
7. Investigation of critical parameters influencing the homoepitaxial growth of GaN thin films via molecular dynamics simulation
8. Structural diagrams as well as thermodynamics behaviors of alloying Ti6Al nanoparticles: A perspective from atomic simulations
9. Molecular simulation of the melting of PVDF crystal phases
10. Effect of Re segregation on irradiation damage behavior of Mo-Re alloys
11. Synergistic lubrication effect of graphene oxide and MoS2 nanoparticles in water-based fluid: Experiment and humid-environmental MD simulation study
12. Atomic-scale insights into the strength and plasticity enhancement of Ni-based superalloys with refinement dispersion of precipitates
13. In silico evaluation of missense SNPs in cancer-associated Cystatin A protein and their potential to disrupt Cathepsin B interaction
14. Atomistic insights into tensile damage of functionally Graded Al-SiC composites
15. CADD-based discovery of novel oligomeric modulators of PKM2 with antitumor activity in aggressive human glioblastoma models
16. Investigation of microscopic mechanisms for carbon dioxide homogeneous crystallization during pressurized liquefaction of natural gas
17. Spring stiffness and heterointerface effects on GaN/AlN double-layer composites polishing
18. The mass distribution and hydrogen bond characteristics of nano-confined supercritical water
19. Exploring deformation mechanisms in a refractory high entropy alloy (MoNbTaW)
20. Superstatistics as the thermodynamic limit of driven classical systems
21. Molecular dynamics simulation of the structure and transport properties of Fe-Cr-Ni alloy melts
22. Molecular dynamics study on bubble nucleation characteristics on rectangular Nano-Grooved surfaces
23. Transformation-induced plasticity in CeO[formula omitted]-ZrO[formula omitted] ceramics: Atomic-scale insights using a deep neural network potential
24. Interaction of gold and platinum nanoparticles with L-tyrosine in aqueous solution: Conformational and dynamic changes
25. Mechanistic understanding of the functioning of two-layer graphene membranes at the nanoscale for wastewater treatment
26. Nanotwinned alloys under high pressure
27. Inhibition of cobalt-titanium galvanic corrosion in post-CMP cleaning: Experimental and theoretical studies
28. Evaluation of silicone resin enhanced recycled concrete aggregates for asphalt mixture application
29. Atomic scale analysis of cracking behavior at the triple junctions based on molecular dynamics simulations
30. Achieving extreme rejuvenation and strain-hardening of metallic glass
31. Mechanical behavior of planar β-borophene under different loadings: Insights from molecular dynamics simulations
32. Unraveling the role of temperature on the onset of ejecta formation at atomic scales
33. Thermally induced evolution in non-hydrogenated and hydrogenated amorphous carbon films: A molecular dynamics research
34. Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride
35. Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals
36. Investigating the interaction between H2O-Char and CO2-Char in co-gasification through isotope tracer and ReaxFF method
37. Polydopamine as a hydrogen radical scavenger to prevent embrittlement of steel
38. High precision prediction of structure and thermal properties of ternary eutectic carbonates by machine learning potential for solar energy application
39. Molecular dynamics simulation study on thermophysical properties of a three-component RP-3 surrogate fuel at sub/supercritical pressure
40. Effects of temperature and strain rate on crack propagation in NiCoCr multi-principal element alloys: A molecular dynamics simulation
41. Investigating the role and mechanisms of bisphenol compounds in premature ovarian insufficiency using computational biology and bioinformatics
42. Green-synthesized silver nanoparticles from Centella asiatica and Ayapana triplinervis: A novel approach to treating wound infections and reducing antimicrobial resistance
43. Enhanced mechanical and thermal performance of Crosslinked Polyimides: Insights from molecular dynamics simulations and experimental characterization for motor insulation applications
44. Migration of phthalate plasticisers in heritage objects made of poly(vinyl chloride): Mechanical and environmental aspects
45. Extraction mechanism and bio-activities of capsaicinoids from lantern peppers placenta using deep eutectic solvents
46. New approaches for screening grape seed peptides as colourimetric modulators by malvidin-3-O-glucoside stabilisation
47. Laser powder bed fusion fabrication of CrCoFeNiMn-XTiC high-entropy alloy: Molecular dynamics study on tensile behavior, mechanical properties, and microstructural evolution
48. Short-range ordering suppresses mechanical annealing in CoCrNi alloy nanopillars
49. Insights into nanomechanical behavior of ettringite: Simulations of nanoindentation based on molecular dynamics
50. Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma
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