搜索结果: 1-10 共查到“化学 molecular dynamics”相关记录10条 . 查询时间(0.128 秒)
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
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2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
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2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
On the Scaling of Langevin and Molecular Dynamics Persistence Times of Non-Homogeneous Fluids
Molecular Dynamics Langevin Equation Diffusion constant Mean Exit Time mean first passage time persistence probability
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2011/8/18
Abstract: The solution of the Langevin equation of an anisotropic fluid [Colmenares P. J; L\'opez F. and Olivares-Rivas W., Phys. Rev E. 2009, 80061123] allowed the evaluation of the position dependen...
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Shock wave Molecular Dynamics BKS potential Quartz
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2011/8/4
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
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2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
氟化钾团簇的相变、成核和重结晶的分子动力学模拟（Molecular Dynamics Simulation of Phase Transition， Nucleation， Recrystalization of KF Clusters）
分子动力学模拟 相变 成核 重结晶 氟化钾团簇
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2010/8/24
我们利用Born-Mayer-Huggins相互作用势函数对(KF)N(N=108，256，500和864)团簇进行了分子动力学(MD)模拟。为了避免周期性边界条件对相变、成核和重结晶的干扰作用，对体系采用了自由边界。基于MD模拟结果，对团簇的熔化温度、熔化焓、扩散系数、成核速率、固液界面自由能、临界核大小等进行了计算和讨论。在对(KF)864双晶团簇的热退火模拟中，观察到了固态的重结晶和晶粒的生...
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters
Molecular Dynamics Simulation Phase Transitions Binary LJ Clusters
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2010/4/22
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters.
Adiabatic path integral molecular dynamics methods. II. Algorithms
Adiabatic path integral molecular dynamics methods Algorithms
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2014/9/24
Efficient numerical algorithms are developed for use with two finite temperature semiclassical approximations to quantum dynamics both of which require trajectories generated on potentials of mean for...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. IV. Algorithms for centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Algorithms for centroid molecular dynamics
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2014/9/24
Numerical algorithms are developed for the centroid molecular dynamics (centroid MD) method to calculate dynamical time correlation functions for general many-body quantum systems. Approaches based on...
The formulation of quantum statistical mechanics based on the Feynman path centroid density. III. Phase space formalism and analysis of centroid molecular dynamics
quantum statistical mechanics Feynman path centroid density Phase space formalist analysis of centroid molecular dynamics
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2014/9/24
The formulation of quantum statistical mechanics based on the path centroid variable in Feynman path integration is generalized to a phase space perspective, thereby including the momentum as an indep...