狭缝孔内单相流体的纳米热力学描述与分子模拟
Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore
摘要：
我们描述了一个高度受限的单相和单组分流体在狭缝孔的热力学状态，使用希尔的小系统热力学。这个理论最近被命名为纳米热力学。我们首先构建一个合奏的狭缝孔控制温度，体积，表面积和化学势。根据Hill的积分和微分性质，给出了分离压力的定义。我们确定所有的热力学压力，他们的机械对应物在一个一致的方式，并探讨识别分子动力学模拟。定义并计算了分离压，证明了它包含标准定义。我们计算熵和能量密度，并发现与文献一致，在墙上的力量是一个充满活力的，而不是熵的性质。细分潜力为零，这个狭缝孔与大的墙壁，但不等于零的相关控制变量集。我们展示了如何希尔的方法可以用来找到新的麦克斯韦关系的封闭流体，除了一个缩放关系，这适用于当墙壁分开足够远。通过这种纳米热力学的扩展，我们为受限流体热力学的进一步发展奠定了基础，这是纳米技术的核心领域。
英文摘要：
We describe the thermodynamic state of a highly confined single-phase and single-component fluid in a slit pore using Hill's thermodynamics of small systems. This theory was more recently named nanothermodynamics. We start by constructing an ensemble of slit pores for controlled temperature, volume, surface area, and chemical potential. We present the integral and differential properties according to Hill, and use them to define the disjoining pressure. We identify all thermodynamic pressures by their mechanical counterparts in a consistent manner, and investigate the identification by molecular dynamics simulations. We define and compute the disjoining pressure, and show that it contains the standard definition. We compute the entropy and energy densities, and find in agreement with the literature, that the forces at the wall are of an energetic, not entropic nature. The subdivision potential is zero for this slit pore with large walls, but unequal to zero for related sets of control variables. We show how Hill's method can be used to find new Maxwell relations of a confined fluid, in addition to a scaling relation, which applies when the walls are separated far enough. By this expansion of nanothermodynamics, we set the stage for further developments of the thermodynamics of confined fluids, a field that is central in nanotechnology.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
