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

计算机科学 格子Boltzmann方法 插值(计算机图形学) 流体模拟 计算科学 Python(编程语言) 流体力学 算法 程序设计语言 计算机图形学(图像) 物理 机械 动画
作者
Colin Denniston,Navid Afrasiabian,M.G. Cole-André,F. E. Mackay,Santtu T. T. Ollila,T Whitehead
出处
期刊:Computer Physics Communications [Elsevier BV]
卷期号:: 108318-108318
标识
DOI:10.1016/j.cpc.2022.108318
摘要

The first version of this code (Mackay et al., 2013) [10] implemented long-range hydrodynamic interactions into the open-source molecular dynamics package LAMMPS. This was done through the creation of a fix, lb/fluid which was subsequently included as a user-package in the main LAMMPS distribution. Here we substantially update this package by making improvements to its accuracy, adding significant new features, and by simplifying the use of the package. A new two-pass interpolation and spreading scheme is introduced which results in the improved accuracy and numerical stability. New features include new output options, several added computes, and mesh geometry option suitable for micro- and nano-fluidic device simulations. The original package could require fairly careful calibration to obtain accurate thermostating and accurate reproduction of properties related to the hydrodynamic size of objects such as colloids. This process has now been largely automated so that the default settings should suffice for most applications. Program title: fix lb/fluid CPC Library link to program files: https://doi.org/10.17632/2289cnrdtz.1 Licensing provisions: GPLv3 Programming language: C++ Journal reference of previous version: Comput. Phys. Commun. 184 (2013) 2021–2031. Does the new version supersede the previous version?: Yes Reasons for the new version: The new version improves accuracy, adds new features, and simplifies the use of the package. Summary of revisions: A new two-pass interpolation and spreading scheme is introduced to relate properties on the fluid mesh to off-lattice particle properties. New features include output options, several added computes, and mesh geometry suitable for micro- and nano-fluidic device simulations. Calibration processes have been largely automated so that the default settings should suffice for most applications. Nature of problem: The inclusion of long-range hydrodynamic effects into molecular dynamics simulations requires the presence of an explicit solvent. Prior to the implementation of this fix, the only option for incorporating such a solvent into a LAMMPS [1] simulation is the explicit inclusion of each of the individual solvent molecules. This is obviously quite computationally intensive, and for large system sizes can quickly become impractical. Solution method: As an alternative, we have implemented a coarse-grained model for the fluid, simplifying the problem, while retaining the solvent degrees of freedom. We use a thermal lattice-Boltzmann model for the fluid, which is coupled to the molecular dynamics particles at each fluid time step. S. Plimpton, J. Comput. Phys. 117 (1995) 1–19.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
2秒前
852应助完犊子采纳,获得10
6秒前
ruochenzu发布了新的文献求助10
7秒前
不想洗碗完成签到 ,获得积分10
9秒前
const完成签到,获得积分10
13秒前
hjx完成签到 ,获得积分10
13秒前
稳重的尔安完成签到,获得积分10
15秒前
量子星尘发布了新的文献求助10
16秒前
缓慢的饼干完成签到 ,获得积分10
16秒前
saturn完成签到 ,获得积分10
16秒前
金桔希子完成签到,获得积分10
17秒前
Breeze完成签到 ,获得积分10
17秒前
17秒前
昏睡的眼神完成签到 ,获得积分10
18秒前
文心同学完成签到,获得积分0
19秒前
demom完成签到 ,获得积分10
21秒前
duckspy完成签到 ,获得积分10
21秒前
完犊子发布了新的文献求助10
23秒前
普鲁卡因发布了新的文献求助30
24秒前
chenkj完成签到,获得积分10
26秒前
EricSai完成签到,获得积分10
26秒前
ikun完成签到,获得积分10
26秒前
李李发布了新的文献求助10
26秒前
章鱼小丸子完成签到 ,获得积分10
26秒前
byby完成签到,获得积分10
28秒前
THEO完成签到 ,获得积分10
29秒前
李健的小迷弟应助完犊子采纳,获得10
30秒前
31秒前
乐观的问兰完成签到 ,获得积分10
32秒前
书生完成签到,获得积分10
32秒前
朱佳宁完成签到 ,获得积分10
33秒前
Master完成签到 ,获得积分10
34秒前
怕孤独的香菇完成签到 ,获得积分10
34秒前
光亮冬寒完成签到,获得积分10
35秒前
FashionBoy应助李李采纳,获得10
36秒前
搬砖完成签到 ,获得积分10
37秒前
kingmp2完成签到 ,获得积分10
37秒前
盼盼完成签到,获得积分10
38秒前
zcm1999完成签到 ,获得积分10
39秒前
长风完成签到 ,获得积分10
39秒前
高分求助中
【提示信息,请勿应助】关于scihub 10000
Les Mantodea de Guyane: Insecta, Polyneoptera [The Mantids of French Guiana] 3000
徐淮辽南地区新元古代叠层石及生物地层 3000
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
Handbook of Industrial Diamonds.Vol2 1100
Global Eyelash Assessment scale (GEA) 1000
Picture Books with Same-sex Parented Families: Unintentional Censorship 550
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 4038112
求助须知:如何正确求助?哪些是违规求助? 3575788
关于积分的说明 11373801
捐赠科研通 3305604
什么是DOI,文献DOI怎么找? 1819255
邀请新用户注册赠送积分活动 892655
科研通“疑难数据库(出版商)”最低求助积分说明 815022