An agent-based approach for modeling molecular self-organization

被引：63

作者：

Troisi, A

Wong, V

Ratner, MA

机构：

[1] Northwestern Univ, Dept Chem, Ctr Nanofabricat & Mol Self Assembly, Evanston, IL 60208 USA

[2] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2005年 / 102卷 / 02期

关键词：

agent-based simulation; molecular self-assembly; nanostructure prediction;

D O I：

10.1073/pnas.0408308102

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Agent-based modeling is a technique currently used to simulate complex systems in computer science and social science. Here, we propose its application to the problem of molecular self-assembly. A system is allowed to evolve from a separated to an aggregated state following a combination of stochastic, deterministic, and adaptive rules. We consider the problem of packing rigid shapes on a lattice to verify that this algorithm produces more nearly optimal aggregates with less computational effort than comparable Monte Carlo simulations.

引用

页码：255 / 260

页数：6

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