纳米尺度限域下硬球热力学的闭式解：从状态方程到分凝力
Closed-form hard-sphere thermodynamics under nanoscale confinement: from equations of state to unmixing forces
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中文总结 AI 辅助
该研究针对纳米限域下硬球状态方程失效问题，提出无参数闭式映射恢复Carnahan-Starling状态方程准确性，将其应用于重叠锚定硬球液滴，得到与模拟定量一致的分凝自由能和力分布。
中文摘要 AI 辅助
状态方程可准确描述硬球热力学，但通常被认为在纳米尺度限域下失效。我们表明，该失效源于几何因素而非热力学因素：一种无参数的闭式映射可将表观堆积分数转换为有效堆积分数，从而恢复Carnahan-Starling状态方程的准确性，以及包含自由能、壁面压力、化学势和大空腔表面响应在内的整个分析热力学框架的准确性。将其应用于重叠锚定硬球液滴（生物分子力产生的固有几何结构），可得到与模拟定量一致的分凝自由能和完整的距离依赖力分布，覆盖从稀溶液 regime 到超过体相冻结转变的范围。
英文摘要
Equations of state accurately describe hard-sphere thermodynamics but are generally considered to fail under nanoscale confinement. We show that this failure is geometric rather than thermodynamic: a closed-form, parameter-free mapping from apparent to effective packing fraction restores the accuracy of the Carnahan-Starling equation of state and, with it, the entire analytical thermodynamic framework, including free energies, wall pressures, chemical potentials, and the large-cavity surface response. Applied to overlapping anchored hard-sphere droplets, a geometry inherent to biomolecular force generation, it yields unmixing free energies and full distance-dependent force profiles in quantitative agreement with simulations from the dilute regime to above the bulk freezing transition.
发表机构
- Biofisika Institute (CSIC, UPV/EHU), University of the Basque Country (UPV/EHU)（巴斯克大学（UPV/EHU）生物物理研究所）
- IKERBASQUE, Basque Foundation for Science（伊克尔巴斯克，巴斯克科学基金会）
- Department of Biomedical Engineering, University of California, Davis（加州大学戴维斯分校生物医学工程系）
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