疏水纳米约束中过冷水涨落的大幅度降低
Large decrease of fluctuations for supercooled water in hydrophobic nanoconfinement
摘要：
我们研究了蒙特卡罗模拟的一个粗粒模型的水层限制在一个固定的无序矩阵的疏水纳米粒子在不同的颗粒浓度c。对于c=0（本体水），我们发现一级液-液相变（LLPT）。当c>0时，模拟结果与LLPT曲线一致，该曲线在低压和高压P下终止于两个临界点。当c=25%时，压缩系数K_T、热膨胀系数α_P、高温P和低温T下的比热C_P显著降低。令人惊讶的是，该效果也存在于c低至2.4%的情况下。我们的结论是，更高的约束，较低的热力学波动和更困难的是，它将是检测LLPT。
英文摘要：
We study by Monte Carlo simulations a coarse-grained model of a water layer confined in a fixed disordered matrix of hydrophobic nanoparticles at different particle concentrations c. For c=0 (bulk water) we find a first order liquid-liquid phase transition (LLPT). For c>0 our simulations are consistent with a LLPT line ending in two critical points at low and high pressure P. For c=25% we find a dramatic decrease of compressibility K_T, thermal expansion coefficient α_P, specific heat C_P at high P and low temperature T. Surprisingly, the effect is present also for c as low as 2.4%. We conclude that the higher the confinement, the lower the thermodynamic fluctuations and the more difficult it will be to detect the LLPT.
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