نتایج جستجو برای: md simulation

تعداد نتایج: 596938  

Journal: :Journal of Thermal Science and Technology 2008

داودی, جمال, عسگری‌خواه, محسن,

The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were ...

1999
Bernd Jung Hans-Peter Lenhof Peter Müller Christine Rüb

We have developed and implemented parallel algorithms for the molecular dynamics simulation of synthetic polymer chains. Our package has been specifically designed for distributed–memory machines like the widespread Cray T3E, but it can also be used on clusters of workstations and on a single workstation (i.e., it runs also sequentially). The target molecules are single synthetic polymer chains...

Journal: :journal of studies in learning and teaching english 0
reza ghafar samar english department, university of tarbiat modarres,tehran, iran shahrzad amini university of tehran, tehran, iran

the purpose of the present study was to investigate the use of personal and impersonal metadiscourse (md) by persian- and english-speaking writers in academic writing. for this purpose, 80 abstracts were selected (40 written by persian-speaking writers and 40 by english-speaking ones) and analyzed. these abstracts were selected from endocrinology and metabolism journals published during 2010 to...

2016
Hongtao Liu Ping Zhou Hongjian Li Anyang Li Yusheng Dou

Relatively efficient and precise quantum molecular dynamics simulations were performed to gain fundamental insights into the mechanisms for the primary detonation process of water under shock wave loading using self-consistent charge density-functional tight binding (SCC-DFTB) calculations combined with the multiscale shock technique (MSST) as well as DFTB+ program conjunct with MSST. We observ...

Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...

2015
Shyam Mohan

Methods for Molecular Dynamics(MD) simulations are investigated. MD simulation is the widely used computer simulation approach to study the properties of molecular system. Force calculation in MD is computationally intensive. Paral-lel programming techniques can be applied to improve those calculations. The major aim of this paper is to speed up the MD simulation calculations by/using General P...

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