Failure to reproduce the results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate

被引：4

作者：

Coudert, Francois-Xavier ^{[1
]}

机构：

[1] PSL Res Univ, Inst Rech Chim Paris, Chim ParisTech, CNRS, F-75005 Paris, France

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2023年 / 615卷

关键词：

Molecular simulation; Force field; Interatomic potential; Glasses; Borosilicate; Molecular dynamics;

D O I：

10.1016/j.jnoncrysol.2023.122423

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We reproduced the simulations described in Wang et al. (2018) and found we could not obtain the results reported. The root cause was identified to be incorrect atom masses in the original simulation files. As a consequence, the potential does not reproduce the experimental glass density - and presumably, other structural properties - and should be considered with great caution.

引用

页数：2

共 50 条

[41] Thermal decomposition and shock response mechanism of DNTF: Deep potential molecular dynamics simulations
Jiang, Jun
Yu, Yin
Mei, Zheng
Yi, Zhen-Xin
Ju, Xue-Hai
ENERGY, 2024, 313
[42] Molecular dynamics simulations of lanthanum chloride by deep learning potential
Feng, Taixi
Zhao, Jia
Liang, Wenshuo
Lu, Guimin
COMPUTATIONAL MATERIALS SCIENCE, 2022, 210
[43] Enhanced Sampling in Molecular Dynamics Simulations: How Many MD Snapshots can be Needed to Reproduce the Biological Behavior?
Tavares, Camila A.
Santos, Tainah M. R.
Goncalves, Mateus A.
da Cunha, Elaine F. F.
Ramalho, Teodorico C.
MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2024, 24 (11) : 1063 - 1069
[44] FPGA Accelerator for Machine Learning Interatomic Potential-Based Molecular Dynamics of Gold Nanoparticles
Bulusu, Satya S.
Vasudevan, Srivathsan
IEEE ACCESS, 2022, 10 : 40338 - 40347
[45] Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2
Afify, N. D.
Mountjoy, G.
Haworth, R.
COMPUTATIONAL MATERIALS SCIENCE, 2017, 128 : 75 - 80
[46] Improving Molecular-Dynamics Simulations for Solid-Liquid Interfaces with Machine-Learning Interatomic Potentials
Hou, Pengfei
Tian, Yumiao
Meng, Xing
CHEMISTRY-A EUROPEAN JOURNAL, 2024, 30 (49)
[47] Classical molecular dynamics simulations of CsPbBr3 perovskite quantum dots embedded sodium borosilicate glasses
Cao, Enhao
Yang, Yong
Hassan, Babeker
Zhou, Dacheng
Qiu, Jianbei
CERAMICS INTERNATIONAL, 2024, 50 (07) : 10183 - 10191
[48] Membrane potential and dynamics in a ternary lipid mixture: insights from molecular dynamics simulations
Lin, Xubo
Nair, Vinay
Zhou, Yong
Gorfe, Alemayehu A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (23) : 15841 - 15851
[49] Molecular dynamics simulations with electronic stopping can reproduce experimental sputtering yields of metals impacted by large cluster ions
Tian, Jiting
Zhou, Wei
Feng, Qijie
Zheng, Jian
APPLIED SURFACE SCIENCE, 2018, 435 : 65 - 71
[50] Solubility of water in n-alkanes: New experimental measurements and molecular dynamics simulations
Morgado, Pedro
Barras, Joao
Duarte, Pedro
Filipe, Eduardo J. M.
FLUID PHASE EQUILIBRIA, 2020, 503

← 1 2 3 4 5 →