二维软晶体中的集体运动及其与能量景观的联系。

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Soft Matter Pub Date : 2025-01-22 DOI:10.1039/d4sm01405g
Md Rakib Hassan, Sam R Aronow, Jack F Douglas, Francis W Starr
{"title":"二维软晶体中的集体运动及其与能量景观的联系。","authors":"Md Rakib Hassan, Sam R Aronow, Jack F Douglas, Francis W Starr","doi":"10.1039/d4sm01405g","DOIUrl":null,"url":null,"abstract":"<p><p>We examine the collective motion in computational models of a two-dimensional dusty plasma crystal and a charged colloidal suspension as they approach their respective melting transitions. To unambiguously identify rearrangement events in the crystal, we map the trajectory of configurations from an equilibrium molecular dynamics simulation to the corresponding sequence of configurations of local potential energy minima (\"inherent structures\"). This inherent structure (IS) trajectory eliminates the ambiguity that arises from localized vibrational motion. We find that the evolution of the IS trajectory in the crystal can be split into comparatively longer-lived ground states and shorter-lived discrete excited states. These discrete excited energy levels are a consequence of discrete numbers of defect clusters in the crystal. We find that the collective rearrangement occurs through different mechanisms: (i) small closed-loop motion in the ground states without the facilitation of defects, and (ii) much larger and complex open-ended particle motions in excited states that are facilitated by clusters of defects. In both cases, clusters of displacing particles can be separated into much smaller groups of replacing particles with a loop-like structure. In contrast to glass-forming liquids, the mass of the rearranging groups grows on heating towards the melting temperature rather than cooling. We find that crystal melting in these systems can be anticipated by the merging of the average time the crystal spends in the ground state with the average time in the excited states.</p>","PeriodicalId":103,"journal":{"name":"Soft Matter","volume":" ","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Collective motion and its connection to the energy landscape in 2D soft crystals.\",\"authors\":\"Md Rakib Hassan, Sam R Aronow, Jack F Douglas, Francis W Starr\",\"doi\":\"10.1039/d4sm01405g\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We examine the collective motion in computational models of a two-dimensional dusty plasma crystal and a charged colloidal suspension as they approach their respective melting transitions. To unambiguously identify rearrangement events in the crystal, we map the trajectory of configurations from an equilibrium molecular dynamics simulation to the corresponding sequence of configurations of local potential energy minima (\\\"inherent structures\\\"). This inherent structure (IS) trajectory eliminates the ambiguity that arises from localized vibrational motion. We find that the evolution of the IS trajectory in the crystal can be split into comparatively longer-lived ground states and shorter-lived discrete excited states. These discrete excited energy levels are a consequence of discrete numbers of defect clusters in the crystal. We find that the collective rearrangement occurs through different mechanisms: (i) small closed-loop motion in the ground states without the facilitation of defects, and (ii) much larger and complex open-ended particle motions in excited states that are facilitated by clusters of defects. In both cases, clusters of displacing particles can be separated into much smaller groups of replacing particles with a loop-like structure. In contrast to glass-forming liquids, the mass of the rearranging groups grows on heating towards the melting temperature rather than cooling. We find that crystal melting in these systems can be anticipated by the merging of the average time the crystal spends in the ground state with the average time in the excited states.</p>\",\"PeriodicalId\":103,\"journal\":{\"name\":\"Soft Matter\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-01-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Soft Matter\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d4sm01405g\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Soft Matter","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4sm01405g","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

我们研究了二维尘埃等离子体晶体和带电胶体悬浮液的计算模型中的集体运动,因为它们接近各自的熔化转变。为了明确识别晶体中的重排事件,我们将构型的轨迹从平衡分子动力学模拟映射到相应的局部势能最小值(“固有结构”)的构型序列。这种固有结构(IS)轨迹消除了由局部振动运动引起的模糊性。我们发现晶体中IS轨迹的演化可以分为寿命相对较长的基态和寿命较短的离散激发态。这些离散的激发能级是晶体中缺陷团簇离散数量的结果。我们发现集体重排是通过不同的机制发生的:(i)基态中没有缺陷的小闭环运动,以及(ii)激发态中更大更复杂的开放粒子运动,由缺陷簇促进。在这两种情况下,置换粒子簇都可以被分成更小的具有环状结构的置换粒子群。与玻璃形成液体相反,重排基团的质量在加热到熔化温度时增加,而不是冷却。我们发现晶体在这些系统中的熔化可以通过晶体在基态的平均时间与激发态的平均时间的合并来预测。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Collective motion and its connection to the energy landscape in 2D soft crystals.

We examine the collective motion in computational models of a two-dimensional dusty plasma crystal and a charged colloidal suspension as they approach their respective melting transitions. To unambiguously identify rearrangement events in the crystal, we map the trajectory of configurations from an equilibrium molecular dynamics simulation to the corresponding sequence of configurations of local potential energy minima ("inherent structures"). This inherent structure (IS) trajectory eliminates the ambiguity that arises from localized vibrational motion. We find that the evolution of the IS trajectory in the crystal can be split into comparatively longer-lived ground states and shorter-lived discrete excited states. These discrete excited energy levels are a consequence of discrete numbers of defect clusters in the crystal. We find that the collective rearrangement occurs through different mechanisms: (i) small closed-loop motion in the ground states without the facilitation of defects, and (ii) much larger and complex open-ended particle motions in excited states that are facilitated by clusters of defects. In both cases, clusters of displacing particles can be separated into much smaller groups of replacing particles with a loop-like structure. In contrast to glass-forming liquids, the mass of the rearranging groups grows on heating towards the melting temperature rather than cooling. We find that crystal melting in these systems can be anticipated by the merging of the average time the crystal spends in the ground state with the average time in the excited states.

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
Soft Matter
Soft Matter 工程技术-材料科学:综合
CiteScore
6.00
自引率
5.90%
发文量
891
审稿时长
1.9 months
期刊介绍: Soft Matter is an international journal published by the Royal Society of Chemistry using Engineering-Materials Science: A Synthesis as its research focus. It publishes original research articles, review articles, and synthesis articles related to this field, reporting the latest discoveries in the relevant theoretical, practical, and applied disciplines in a timely manner, and aims to promote the rapid exchange of scientific information in this subject area. The journal is an open access journal. The journal is an open access journal and has not been placed on the alert list in the last three years.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信