Results 41 to 50 of about 8,369 (238)

PyL3dMD: Python LAMMPS 3D molecular descriptors package

Journal of Cheminformatics, 2023
Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design.
Pawan Panwar, Quanpeng Yang, Ashlie Martini   +2 more
doaj   +1 more source

Interaction Between Liquid Lead and FeNi Material Using Molecular Dynamics Simulation

Computational and Experimental Research in Materials and Renewable Energy, 2022
The liquid lead corrosion is often described as a damage of the metal surface due to the high solubility of atoms of the metal that flowing into the liquid metal medium through the diffusion process. This research was conducted to examine the performance
Feryna Ramadhany, Misto Misto, Tri Mulyono, Moh. Hasan   +3 more
doaj   +1 more source

LAMMPS lb/fluid fix version 2: Improved hydrodynamic forces implemented into LAMMPS through a lattice-Boltzmann fluid

Computer Physics Communications, 2022
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Denniston, Colin, Afrasiabian, Navid, Cole-Andre, M. G., Mackay, F. E., Ollila, S. T. T., Whitehead, T.   +6 more
openaire   +4 more sources

Study of Co-Fe nanocomposite magnetic properties

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this paper, a comparative analysis of the characteristics, advantages and disadvantages of five different types of magnetoresistive random access memories has been carried out.
A.Yu. Salomatina, A.Yu. Fedotov, O.Yu. Severyukhina, F.A. Vinogradov   +3 more
doaj   +1 more source

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential. [PDF]

PLoS ONE, 2016
Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here,
Wenduo Chen, Youliang Zhu, Fengchao Cui, Lunyang Liu, Zhaoyan Sun, Jizhong Chen, Yunqi Li   +6 more
doaj   +1 more source

molssi-seamm/seamm_ff_util: Added molecule information for LAMMPS

, 2023
Added the molecule each atom belongs to, for ...
Paul Saxe, pyup.io bot, seamm
core   +1 more source

HSMA: An O(N) electrostatics package implemented in LAMMPS [PDF]

, 2021
We implement two recently developed fast Coulomb solvers, HSMA3D [J. Chem. Phys. 149 (8) (2018) 084111] and HSMA2D [J. Chem. Phys. 152 (13) (2020) 134109], into a new user package HSMA for molecular dynamics simulation engine LAMMPS.
Liang, Jiuyang, Yuan, Jiaxing, Xu, Zhenli, Jiuyang Liang, Jiaxing Yuan, Zhenli Xu   +5 more
core   +1 more source

Percolation‐Driven β‐Relaxation Enables Resonant Acceleration of Crystallization in Amorphous Phase‐Change Materials

Advanced Materials, EarlyView.
Mobile‐atom percolation underlying β‐relaxations fundamentally dictates the crystallization pathways of phase‐change materials. High‐frequency ultrasonic excitation dynamically modulates this critical mobility percolation network, substantially accelerating the crystallization process.
Yu‐Yao Liu, Liang Gao, Jun‐Ying Jiang, Yiming Zhou, Jan Luebben, Di Zhao, Xiaoling Lu, Maximilian J. Müller, Ulrich Boettger, Jiang‐Jing Wang, Hai‐Bin Yu, Shuai Wei   +11 more
wiley   +1 more source

AISL: a LAMMPS-based automated XFEL irradiation damage simulation program

He jishu
BackgroundExposure to high-intensity X-ray irradiation induces numerous defects in the thin films of optical components applied to X-ray free-electron laser (XFEL) facilities.
ZHOU Yue, HAI Xue, REN Cuilan, YIN Yaru, SHANG Kunlin, LEI Lei, HUAI Ping   +6 more
doaj   +1 more source

Update 0.2 to “pysimm: A python package for simulation of molecular systems”

SoftwareX, 2018
An update to the pysimm Python molecular simulation API is presented. A major part of the update is the implementation of a new interface with CASSANDRA — a modern, versatile Monte Carlo molecular simulation program.
Alexander G. Demidov, Michael E. Fortunato, Coray M. Colina   +2 more
doaj   +1 more source