Landauer’s principle is a fundamental link between thermodynamics and information theory, which implies that the erasure of information comes at an energetic price. In the present contribution we analyze to what extend the usual molecular dynamics (MD) simulation formalism can handle the Landauer’s bound kBT ln 2 in the simplest case of one particle treated classically. The erasure of one bit of information is performed by adiabatically varying the shape of a bistable potential in a full cycle. We will highlight the inadequacy of either the microcanonical or canonical ensemble treatments currently employed in MD simulations and propose potential solutions.

中文翻译：

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分子动力学模拟和朗道尔原理

朗道尔原理是热力学和信息论之间的基本联系，这意味着信息的擦除需要付出高昂的代价。在目前的贡献中，我们分析了通常的分子动力学 (MD) 模拟形式可以扩展什么来处理 Landauer 界 k乙T ln 2 在经典处理的一个粒子的最简单情况下。一位信息的擦除是通过在一个完整周期中绝热地改变双稳态电位的形状来执行的。我们将强调目前在 MD 模拟中使用的微规范或规范集成处理的不足之处，并提出潜在的解决方案。