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鼻-胡佛积分器概览:气压调节器积分对固体材料的单轴拉伸结果有显著影响。

Nosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials.

作者信息

Barrett Thomas J, Minus Marilyn L

机构信息

Mechanical and Industrial Engineering Department, Northeastern University, Boston, Massachusetts 02115, United States.

出版信息

J Chem Theory Comput. 2025 Jan 28;21(2):517-529. doi: 10.1021/acs.jctc.4c01190. Epub 2025 Jan 3.

Abstract

Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many nanomaterials; however, few manuscripts include their thermostat and barostat damping parameters along with their methods. Here, we illustrate the demonstrable effect that barostat integration has on system dynamics during uniaxial testing under a Nosé-Hoover scheme. Three systems are tested: a 2D graphene sheet, a 3D continuous aluminum volume, and a 3D discontinuous polyvinyl alcohol volume. Isobaric-isothermal (NPT) and isochoric-isothermal (NVT) integration methods are intrinsically related, with high NPT barostat damping parameters converging on the NVT system. As a result, slight variations in barostat damping parameters may elicit different stress responses with higher damping parameters directly linked to increased levels of triaxial strain.

摘要

分子动力学是评估许多纳米材料拉伸应力行为的常用方法;然而,很少有手稿在其方法中包含恒温器和恒压器阻尼参数。在此,我们展示了在诺西-胡佛方案下的单轴测试过程中,恒压器积分对系统动力学的显著影响。测试了三个系统:二维石墨烯片、三维连续铝块和三维不连续聚乙烯醇块。等压等温(NPT)和等容等温(NVT)积分方法本质上是相关的,高NPT恒压器阻尼参数会收敛到NVT系统。因此,恒压器阻尼参数的微小变化可能会引发不同的应力响应,较高的阻尼参数直接与三轴应变水平的增加相关。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ff96/11780735/aa1f903c5b06/ct4c01190_0001.jpg

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