4-n-戊基-4 ' -氰基联苯(5CB)液晶体和液滴模型的大规模分子动力学模拟

Zhiqiang Wang, James A. Lupo, Soumya Patnaik, Ruth Pachter
{"title":"4-n-戊基-4 ' -氰基联苯(5CB)液晶体和液滴模型的大规模分子动力学模拟","authors":"Zhiqiang Wang,&nbsp;James A. Lupo,&nbsp;Soumya Patnaik,&nbsp;Ruth Pachter","doi":"10.1016/S1089-3156(01)00017-4","DOIUrl":null,"url":null,"abstract":"<div><p>Molecular dynamics simulations for 4-<em>n</em>-pentyl-4′-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order-<em>N</em><span> fast multipole method (FMM) is used to treat the long-range interactions. For a droplet of 944 molecules, the simulation shows a correlation between the droplet shape and the nematic order and a strong surface effect; little nematic order is found in a 118 molecule droplet. Simulations of the bulk system result in similar order parameters for both the 118 and 944 molecular ensembles. Although the nematic–isotropic transition was not observed at temperatures as high as 400</span> <!-->K using the CHARMM force field, a modification of the force field using ab initio determined partial atomic charges lowers the order parameters.</p></div>","PeriodicalId":100309,"journal":{"name":"Computational and Theoretical Polymer Science","volume":"11 5","pages":"Pages 375-387"},"PeriodicalIF":0.0000,"publicationDate":"2001-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1089-3156(01)00017-4","citationCount":"22","resultStr":"{\"title\":\"Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet\",\"authors\":\"Zhiqiang Wang,&nbsp;James A. Lupo,&nbsp;Soumya Patnaik,&nbsp;Ruth Pachter\",\"doi\":\"10.1016/S1089-3156(01)00017-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Molecular dynamics simulations for 4-<em>n</em>-pentyl-4′-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order-<em>N</em><span> fast multipole method (FMM) is used to treat the long-range interactions. For a droplet of 944 molecules, the simulation shows a correlation between the droplet shape and the nematic order and a strong surface effect; little nematic order is found in a 118 molecule droplet. Simulations of the bulk system result in similar order parameters for both the 118 and 944 molecular ensembles. Although the nematic–isotropic transition was not observed at temperatures as high as 400</span> <!-->K using the CHARMM force field, a modification of the force field using ab initio determined partial atomic charges lowers the order parameters.</p></div>\",\"PeriodicalId\":100309,\"journal\":{\"name\":\"Computational and Theoretical Polymer Science\",\"volume\":\"11 5\",\"pages\":\"Pages 375-387\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2001-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S1089-3156(01)00017-4\",\"citationCount\":\"22\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Polymer Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1089315601000174\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Polymer Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1089315601000174","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 22

摘要

报道了含有944个分子的4-n-戊基-4′-氰联苯(5CB)的分子动力学模拟。采用n阶快速多极子方法(FMM)处理远程相互作用。对于含有944个分子的液滴,模拟结果表明液滴形状与向列序之间存在一定的相关性,且存在较强的表面效应;在118个分子的液滴中发现了很少的向列序。体系统的模拟结果表明,118和944分子系的有序参数相似。虽然在高达400k的温度下,使用CHARMM力场没有观察到向列-各向同性跃迁,但使用从头算确定部分原子电荷的力场修正降低了有序参数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Large scale molecular dynamics simulations of a 4-n-pentyl-4′-cyanobiphenyl (5CB) liquid crystalline model in the bulk and as a droplet

Molecular dynamics simulations for 4-n-pentyl-4′-cyanobiphenyl (5CB) with as many as 944 molecules are reported. The order-N fast multipole method (FMM) is used to treat the long-range interactions. For a droplet of 944 molecules, the simulation shows a correlation between the droplet shape and the nematic order and a strong surface effect; little nematic order is found in a 118 molecule droplet. Simulations of the bulk system result in similar order parameters for both the 118 and 944 molecular ensembles. Although the nematic–isotropic transition was not observed at temperatures as high as 400 K using the CHARMM force field, a modification of the force field using ab initio determined partial atomic charges lowers the order parameters.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
期刊最新文献
Prediction of the swelling behaviour of amphiphilic hydrogels and the determination of average molecular weight between cross-links New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis Phase separation and gelation of polymer-dispersed liquid crystals Computational annealing of simulated unimodal and bimodal networks Study on structure formation of short polyethylene chains via dynamic Monte Carlo simulation
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1