CrystallizationThe crystallization behavior of polymers confined in nanocylinders has been investigated by dynamic Monte Carlo simulation. For confined polymer systems with different molecular weights, the evolution of crystallinity with Monte Carlo time shows first-order kinetics, which means that homogeneous...
SimulationCrystallizationEntanglementWe carried out molecular dynamics simulations to study the crystallization of polymer melts subjected to confinement between two parallel walls. Two types of walls, bare and grafted walls, are studied. The bare walls are slippery for chain motions, and the interactions...
Crystallization of polyethylene: A molecular dynamics simulation study of the nucleation and growth mechanisms We have performed molecular dynamics simulations t Anwar,Muhammad,Schilling,... - 《Polymer the International Journal for the Science & Technology of Polymers》 被引量: 7发表: 2015年 加载更多...
The structural transition of a single polymer chain with chain length of 100, 200 and 300 beads was investigated by parallel tempering MD simulation. Our s... ZT Jiang,X Peng,TT Sun - 《Chinese Journal of Polymer Science》 被引量: 16发表: 2012年 Isothermal crystallization of a single polye...
Computer simulation and modeling have proven to be powerful tools in the fields of engineering and polymer science. These computational methods not only enable us to verify experimentally observed behaviors, but also provide answers to unsolved phenomena. This review addresses the current status and tre...
Molecular dynamics simulations of diffusion of a small-molecule penetrant in an amorphous polymer matrix have been carried out for the examples of methane ... PVK Pant,RH Boyd - 《Macromolecules》 被引量: 234发表: 1993年 Monte Carlo and Molecular Dynamics Simulation of the Glass Transition of ...
期刊名称:《Molecular simulation》 | 2019年第4a6期 关键词: Nanomotor; double-walled carbon nanotube; nanotube; nanorocket; water; 11.One-dimensional nanofiller induced crystallization in random copolymers studied by dynamic Monte Carlo simulations 机译:动态蒙特卡罗模拟研究的无规共聚物中的一维纳米填充...
By means of molecular dynamics simulation technique, the solidification processes of Au 3Cu under different cooling velocity has been studied. It hs been concluded that the cooling velocity is critical to the structure of Au 3Cu. With pair distribution function and pairs analysis method, the local...
Objective: Biological mineral nucleation, growth habit (crystalsize and shape) and orientation are controlled in part by extracellularmacromolecules that interact with inorganic crystals. However, very little isknown on the atomic-scale mechanisms of protein-crystal interaction. The aim ofthis study is ...
Bimodal crystallization rate curves of a molecular liquid with Field-Induced polymorphism D.M. Duarte, R. Richert, K. Adrjanowicz Article 117419 View PDF select article In silico simulation of the excited state proton transfer reaction of 2-(2-furyl)-3-hydroxychromone (FHC) in solution by empi...