凝聚态物质的自由能计算:从早期挑战到伞状取样的出现

IF 0.7 2区 哲学 Q2 HISTORY & PHILOSOPHY OF SCIENCE
Daniele Macuglia
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引用次数: 0

摘要

凝聚态物质转化的研究取决于自由能计算的精确性。本文描绘了分子模拟的演变过程,追溯了分子模拟从 20 世纪 60 年代初的技术发展到 60 年代末自由能计算的出现,再到 1977 年伞状取样的出现。讨论探讨了早期模拟工作所面临的固有挑战和局限性,如与精确相空间采样的斗争,以及对重要度采样和多级采样方法等创新解决方案的需求。总之,最初的障碍和后来对先进技术的采用,体现了从分析方法到有效计算策略的飞跃,从而实现了更可靠的模拟。对这一叙述的进一步分析揭示了方法上的突破和挫折,它们改变了对凝聚态物质现象的理论和实践理解。后续研究将考察 20 世纪 70 年代末到 80 年代自由能计算的转变。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling

Free-energy calculations in condensed matter: from early challenges to the advent of umbrella sampling

The investigation of condensed matter transformations hinges on the precision of free-energy calculations. This article charts the evolution of molecular simulations, tracing their development from the techniques of the early 1960s, through the emergence of free-energy calculations toward the end of the decade, and leading to the advent of umbrella sampling in 1977. The discussion explores the inherent challenges and limitations of early simulational endeavors, such as the struggle with accurate phase-space sampling and the need for innovative solutions like importance sampling and multistage sampling methods. Taken together, the initial hurdles and subsequent adoption of advanced techniques exemplify the leap from analytical methods to effective computational strategies that enabled more reliable simulations. Further analysis of this narrative reveals the methodological breakthroughs as well as the setbacks that transformed the theoretical and practical understanding of condensed matter phenomena. A follow-up study will examine the shifts in free-energy calculations from the late 1970s into the 1980s.

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来源期刊
Archive for History of Exact Sciences
Archive for History of Exact Sciences 管理科学-科学史与科学哲学
CiteScore
1.30
自引率
20.00%
发文量
16
审稿时长
>12 weeks
期刊介绍: The Archive for History of Exact Sciences casts light upon the conceptual groundwork of the sciences by analyzing the historical course of rigorous quantitative thought and the precise theory of nature in the fields of mathematics, physics, technical chemistry, computer science, astronomy, and the biological sciences, embracing as well their connections to experiment. This journal nourishes historical research meeting the standards of the mathematical sciences. Its aim is to give rapid and full publication to writings of exceptional depth, scope, and permanence.
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