Recent experiments have established the glass-forming ability of methylated alkanes. While temperature effects on the glass transition have been extensively studied under ambient pressure, the impact of pressure on molecular mobility at ambient temperature has received less attention. In this work, we use a combination of equilibrium and nonequilibrium molecular simulation methods to determine the viscosity of 2,2,4-trimethylhexane at 293K and for pressures ranging from 0.1 MPa to 1 GPa, shedding light on the interplay between structural, thermodynamic and transport properties, leading to the increase in viscosity by several orders of magnitude at high pressure.

最近的实验已经建立了甲基化烷烃的玻璃形成能力。尽管在环境压力下已广泛研究了温度对玻璃化转变的影响，但在环境温度下压力对分子迁移率的影响却很少受到关注。在这项工作中，我们使用平衡和非平衡分子模拟方法的组合来确定2,2,4-三甲基己烷在293K和0.1MPa至1 GPa的压力下的粘度，从而减轻了结构，热力学和热力学之间的相互作用。输送性能，导致在高压下粘度增加几个数量级。