克服平衡限制的斑状颗粒驱动型自组装

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2024-09-10 DOI:10.1021/acs.jctc.4c0111810.1021/acs.jctc.4c01118

Shubhadeep Nag, and , Gili Bisker*,

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引用次数: 0

摘要

在生物复杂性和合成材料设计之间架起一座桥梁，我们研究了斑块粒子系统中的耗散自组装。利用蒙特卡罗和分子动力学模拟，我们证明了外部驱动力如何缓解自组装过程中传统遇到的组装时间和结构稳定性之间的平衡权衡。我们的研究结果还扩展到了模拟生物环境，探索了拥挤条件下斑块颗粒的动力学。这项全面的分析为先进的材料设计提供了见解，为纳米技术应用的创新开辟了道路。

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Driven Self-Assembly of Patchy Particles Overcoming Equilibrium Limitations

Bridging biological complexity and synthetic material design, we investigate dissipative self-assembly in patchy particle systems. Utilizing Monte Carlo and Molecular Dynamics simulations, we demonstrate how external driving forces mitigate equilibrium trade-offs between assembly time and structural stability, traditionally encountered in self-assembly processes. Our findings also extend to biological-mimicking environments, where we explore the dynamics of patchy particles under crowded conditions. This comprehensive analysis offers insights into advanced material design, opening avenues for innovations in nanotechnology applications.

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.