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2003-2021 全部
为您找到包含“Molecular dynamics”的内容共175

Liu Honghai,Jiang Enyong,Bai Haili,Wu Ping,Li Zhiqing,Sun Changqing

Molecular dynamics calculations revealed that the thermal energy and the tensile force (f

2007-10-09

Tianjin University,Tianjin University,Tianjin University,Tianjin University,Tianjin University,School of Electrical and Electronic Engineering,Nanyang Technological University

#Physics#

0评论(2 分享(0)

Liu Honghai,En Y. Jiang,Hai L. Bai,Wu Ping ,Li Zhiqing ,Sun Changqing

Molecular dynamics calculations of the fluctuation of bond vibration revealed the shell-resolved

2007-10-15

Tianjin University,Tianjin University,Tianjin University,Tianjin University,Tianjin University,School of Electrical and Electronic Engineering,Nanyang Technological University

#Physics#

0评论(2 分享(0)

Yanyan Ge,Yunfei Chen,Kedong Bi,Juekuan Yang,Zhonghua Ni

is investigated with molecular dynamics simulations. Results indicate that, in nanopore, rather being

2009-01-12

School of Mechanical Engineerin,Southeast University,School of Mechanical Engineerin,Southeast University,School of Mechanical Engineerin,Southeast University,School of Mechanical Engineerin,Southeast University,School of Mechanical Engineerin,Southeast University

#Mechanical Engineering#

0评论(0 分享(0)

Li Zhe,Chen Xiangrong,Lan Junqing,Bai Yulin

molecular dynamics annealing technique, we perform calculations to determine the ground-state structure of

2009-12-23

国家自然科学基金(0

教育部博士点基金(0

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China,Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China,Institute of Atomic and Molecular Physics, Sichuan University,Department of Science and Technology of Electronic Information

#Physics#

0评论(0 分享(0)

Lup Fen,Chen Xiangrong,Cai Lingcang,Wu Qiang

The structures and elastic constants of fcc structure nickel at high temperature have been calculated by using molecular dynamic simulations with the direct method and the quantum Sutton-Chen (Q-SC) potential. The obtained lattice constants, linear thermal expansion coefficients, thermoelastic constants are in excellent agreement with the available experimental data. The calculated results for the radial distribution function showed that the short-range atomic order of low-T is similar to the high-T solid. The thermoelastic constants, bulk modulus and shear modulus as a function of the applied temperature are presented. An analysis for the calculated parameters has been made to reveal mechanical stability of nickel up to 1300 K.

2010-05-05

School of Physical Science and Technology, Sichuan University, Chengdu 610064, China,School of Physical Science and Technology, Sichuan University, Chengdu 610064, China,Chinese Academy of Engineering Physics,Chinese Academy of Engineering Physics

#Physics#

0评论(0 分享(0)

Liu H. H.,Jiang E. Y.,Bai H. L.,Wu P.,Li Z. Q,Sun Changqing

Molecular dynamical calculations of the thermal relaxation of a Lennard-Jones 147-atom cluster revealed that the collective vibration of the atoms in the cluster at the initial stage of relaxation upon perturbation of dislocation and that the stability of the collective vibration is affected by the strength and extent of the mechanical stimulus. A stronger or larger-scale stimulus will cause the vibration to decay faster compared to the vibration stimulated by a weaker or small-scale stimulus. Understanding may suggest a possible way on how the stimulus-introduced energy is transferred in the cluster: the collective vibration of atoms and its decay.

2007-10-22

Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Institute of Advanced Materials Physics,Faculty of Science,Tianjin University,Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Institute of Advanced Materials Physics,Faculty of Science,Tianjin University,Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Institute of Advanced Materials Physics,Faculty of Science,Tianjin University,Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Institute of Advanced Materials Physics,Faculty of Science,Tianjin University,Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Institute of Advanced Materials Physics,Faculty of Science,Tianjin University,Nanyang Technological University, SIngapore

#Physics#

0评论(2 分享(0)

吴将丰,钱振宇,汪林兵

2017-04-25

本文采用SiO2作为集料模型,运用分子动力学模拟的方法,模拟分析岩石样品的微观磨耗性能。研究中采用Materials Studio软件构建集料的初始模型,编写in文件,运用LAMMPS软件进行分子动力学模拟计算,采用VMD/Ovito软件进行模拟的可视化和后处理。研究中,选择周期性边界条件,COMPASS力场和Tersoff势函数,NVE系综,温度为300K,实现Fe球对SiO2摩擦和撞击模拟过程,以此分析集料的微观性能,揭示集料宏观性能存在差异的本质原因。

高等学校博士学科点专项科研基金资助课题(20130006110024

国家自然基金面上项目(41372320

北京科技大学国家材料服役安全科学中心,北京 100083,北京科技大学国家材料服役安全科学中心,北京 100083,北京科技大学国家材料服役安全科学中心,北京 100083

#土木建筑工程#

0评论(0 分享(1)

刘娟芳

2006-02-27

本文选用平衡分子动力学模拟方法,应用不同的势能模型对强极性分子水的扩散系数进行了模拟计算。结果表明,用分子动力学模拟方法计算水的扩散系数时,模拟结果对模型的选取极为敏感。在目前应用较为广泛的几种模型中以SPCE模型较为适用,所得的扩散系数与实验值较为接近。

重庆大学动力工程学院

#动力与电气工程#

0评论(0 分享(0)

张俊杰,王站峰,姜雨琦,闫永达,孙涛

2016-11-08

采用分子动力学仿真方法研究单晶硅片纳米刻划加工机理是提高单晶硅片太阳能电池生产效率、使用性能和寿命的一个重要方面。本文从单晶硅原子结构建模、原子间作用势能函数选择和晶体缺陷分析等三方面开展了单晶硅纳米刻划的三维分子动力学建模研究。研究结果表明:根据晶体结构知识可以创建不同晶向的单晶硅块体模型;从相变描述和塑性描述这两方面可以正确选择势能函数;结合配位数和原子拓扑结构分析可以精确分析单晶硅的相变和塑性机理。上述建模研究为系统开展单晶硅纳米刻划的分子动力学仿真提供了技术保障。

哈尔滨工业大学科研创新基金(HIT.NSRIF.2014050

2013年度高等学校博士学科点专项科研基金(新教师类)(20132302120038

哈尔滨工业大学精密工程研究所,哈尔滨工业大学精密工程研究所,哈尔滨工业大学精密工程研究所,哈尔滨工业大学精密工程研究所,哈尔滨工业大学精密工程研究所

#机械工程#

0评论(0 分享(0)

郑博恺,罗施中

2012-01-06

近年来分子动力学模拟成为了研究膜蛋白的结构动力学性质的新方法,粗粒化动力学模拟克服了传统全原子动力学模拟遇到的困难,其通过适当的简化全原子模型,降低了模拟的计算量,减少了体系的自由度,提高了计算效率。可以用来研究更长时间跨度和更大体积的膜蛋白体系,更深层次的了解膜蛋白的相互作用过程。

高等学校博士学科点专项科研基金(新教师类)(20090010120015

北京化工大学生命科学与技术学院,北京市生物加工过程重点实验室,北京 100029,北京化工大学生命科学与技术学院,北京市生物加工过程重点实验室,北京 100029

#化学#

本文收录在《中国科技论文在线》,2011,6(12):921-925.

0评论(0 分享(0)