Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs (Second Edition)SCHNEIDER R., SHARMA A. R. e RAI A. "Introduction to Molecular Dynamics".Computational Many-Particle Physics,Lect. Notes Phys. v. 739. Berlin Heidelberg: Springer, p. 3-44, 2008.In:Fehske, H., Schneider R. e Weiße A. (E...
经典的分子动力学模拟计算(Molecular Dynamics Simulation)以分子体系为对象,依据力场和牛顿运动定律,是一种简单实用的计算方法。由于计算机的快速发展, 现今的分子动力学模拟已可计算高达百万个分子的体系,被广泛应用于研究医学、生化、材料、高分子、溶液、表面吸附等问题。分子动力学仿真方法除了能获得静态的结构数据外,...
A Practical Introduction to the Simulation of Molecular Systems 分子系统模拟的实用导论by Martin J. Field (Author) Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniq...
A Practical Introduction to the Simulation of Molecular Systems 2025 pdf epub mobi 用户评价 评分☆☆☆ 只读了蒙卡一节,讲得太简单了吧……而且统计物理常用的梅氏蒙卡没讲到啊 评分☆☆☆ 我读到的第一本用 Python 解决领域专业问题的书,非常好。太喜欢了这本书里面描写的内容倒不是特别和我的研究相关...
Rood: Structural characterization of single-walled carbon nanotube bundles by experiment and molecular simulation, Langmuir 21, 896–904 (2005) Article Google Scholar M. Eswaramoorthy, R. Sen, C.N.R. Rao: A study of micropores in single-walled carbon nanotubes by the adsorption of gases ...
R., “The temperature dependent dielectric function of liquid benzene: interpretation of THz spectroscopy data by molecular dynamics simulation”, J. Chem. Phys. 114, 5246 (2001). Article ADS Google Scholar O’Hara, J., Grischkowsky, D., “Quasi-optic terahertz imaging”, Opt. Lett. 26,...
molecular simulationion transporttimescaleselectrostaticssolvationBrownian dynamicselectrodiffusionPoisson‐Nernst‐Planck MethodMarco SaranitiDepartment of Electrical and Computer Engineering, Illinois Institute of Technology, 3301 South Dearborn Street, Chicago, IL 60616‐3793 U.S.AShela Aboud...
The memory of the initial state after a quench, as well as the fact that all local observables equilibrate to a given finite value at long-times, is also deduced from the overlap of such observables with the conserved operators τiz. What about dynamics towards these equilibration values?
The book charts the development and theoretical analysis of molecular dynamics as applied to equilibrium and non-equilibrium systems. It connects molecular dynamics simulation with the mathematical theory to understand non-equilibrium steady states. ...
Wilson MR, Yu G, Potter TD, Walker M, Gray SJ, Li J, Boyd NJ (2022) Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals. Crystals 12(5), art no 685 Google Scholar Khetrapal CL, Kunwar AC, Tracey AS, Diehl P (1975) Nuclear magnetic resonance ...