Polymer modeling
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Research context
OpenAlex topics: Block Copolymer Self-Assembly · Polymer crystallization and properties · Advanced Polymer Synthesis and Characterization
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References (31)
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1. Modeling of helix reversal defects in polytetrafluoroethylene I. Force field development and molecular mechanics calculations10.1016/S0032-3861(99)00075-0 ↗
2. COMPASS: an ab initio force-field optimized for condensed-phase applications — overview with details on alkane and benzene compounds10.1021/jp980939v ↗
3. Langevin dynamics simulations of early-stage polymer nucleation and crystallization10.1063/1.476826 ↗
4. Molecular simulations of the imidization of adsorbed polyamic acid10.1021/ma991639u ↗
5. A Monte Carlo simulation on the effects of chain end modification on freely standing thin films of amorphous polyethylene melts10.1021/ma000957m ↗
6. Molecular simulations of the interlamellar phase in polymers: effect of chain tilt10.1021/ma0012503 ↗
7. A second generation of mapping/reverse mapping of coarse-grained and fully atomistic models of polymer melts10.1002/(SICI)1521-3919(19990901)8:5<463::AID-MATS463>3.0.CO;2-0 ↗
8. Depletion and bridging forces in polymer systems: Monte Carlo simulations at constant chemical potential10.1063/1.1289821 ↗
9. Atomistically modeling the chemical potential of small molecules in dense polymer microstructures. 2. Water sorption by polyamides10.1021/ma970384m ↗
10. Solubility of water in polymers: atomistic simulations10.1016/S1089-3156(99)00061-6 ↗
11. Monte Carlo simulations of a liquid crystal copolymer in the solid state10.1002/(SICI)1099-0488(19980415)36:5<727::AID-POLB1>3.0.CO;2-I ↗
12. X-ray analysis and molecular modeling of poly(vinyl alcohol)s with different stereoregularities10.1021/ma9908402 ↗
13. Crystal morphology and thermodynamics of poly(ethylene-4,4-biphenyl dicarboxylate) and related copolymers with ethylene-2,6-napthalene dicarboxylate10.1021/ma982013r ↗
14. Molecular dynamics of poly(ethylene oxide)/LiI melts. 2. Dynamic properties10.1021/ma991429h ↗
15. Modelling of water-free and water containing solid polyelectrolytes10.1016/S0032-3861(99)00235-9 ↗
16. Molecular dynamics simulations of organically modified layered silicates10.1063/1.476161 ↗
17. Combinatorial screening of complex block copolymer assembly with self-consistent field theory10.1103/PhysRevLett.83.4317 ↗
18. Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation10.1063/1.474784 ↗
19. Mesoscopic simulation of polymer–surfactant aggregation10.1021/la000010d ↗
20. Molecular modeling of polymers at surfaces10.1016/S1385-8947(99)00060-1 ↗
21. A comparison of quasi-harmonic lattice dynamics and Monte Carlo simulation of polymeric crystals using orthorhombic polyethylene10.1063/1.476488 ↗
22. Simulation of phase transitions in fluids10.1146/annurev.physchem.50.1.377 ↗
23. Simulation of vapour–liquid equilibria for branched alkanes10.1080/00268970009483286 ↗
24. Time scales for three processes in the interdiffusion across interfaces10.1016/S0032-3861(98)00312-7 ↗
25. Origin of the distribution of potential barriers for methyl group dynamics in glassy polymers: a molecular dynamics simulation in polyisoprene10.1021/ma9919256 ↗
26. Chain dynamics and conformational transition in cis-polyisoprene: comparison between melt and subglass state by molecular dynamics simulations10.1063/1.1288023 ↗
27. Molecular dynamics of a 1,4-polybutadiene melt. Comparison of experiment and simulation10.1021/ma991130z ↗
28. Anchoring characteristics and interfacial interactions in a polymer dispersed liquid crystal: a molecular dynamics study10.1016/S0032-3861(98)00851-9 ↗
29. Molecular simulation of physical properties of hindered-amine light stabilizers in polyethylene10.1021/ja984107m ↗
30. Computer simulations of poly(ethylene oxide): force field, PVT diagram and cyclization behaviour10.1002/(SICI)1097-0126(199711)44:3<311::AID-PI880>3.0.CO;2-H ↗
31. Molecular dynamics simulation study of norbornene–POSS polymers10.1016/S0032-3861(00)00072-0 ↗