发表机构
European Molecular Biology Laboratory; Heidelberg University（欧洲分子生物学实验室; 海德堡大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
研究基于路径系综理论构建模型，经单次平衡模拟校准后，可准确预测硬核气体的非平衡质量分布并估算索雷特系数等输运性质，为热扩散研究提供了新方法。
AI 中文摘要
温差维持的热流会产生物质梯度，例如硬核气体的原子模拟中已观测到该现象。我们采用路径系综理论，通过图上动力学描述耦合的热与扩散输运；该模型由单次平衡模拟校准，可准确预测硬核气体在宽温度梯度下的非平衡质量分布，还能通过解析表达式估算索雷特系数等输运性质。
英文摘要
Heat flow sustained by a temperature difference generates a gradient of matter as observed, for example, in atomistic simulations of hard-core gases. We use path-ensemble theory to represent the coupled thermal and diffusive transport by dynamics on a graph. Calibrated from a single equilibrium simulation, this model accurately predicts nonequilibrium mass distribution in a hard-core gas across a wide range of applied temperature gradients. It also enables estimation of transport properties, such as the Soret coefficient, using analytical expressions.
Comments6 pages, 3 figures
