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首页> 外文期刊>The Journal of Chemical Physics >NORMALIZED FLUCTUATIONS, H2O VS N-HEXANE - SITE-CORRELATED PERCOLATION
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NORMALIZED FLUCTUATIONS, H2O VS N-HEXANE - SITE-CORRELATED PERCOLATION

机译：归一化的波动，水对正己烷-现场相关渗透

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Entropy, volume and the cross fluctuations were normalized to the average volume of a coarse grain with a fixed number of molecules, within which the local and instantaneous value of interest is evaluated. Comparisons were made between liquid H2O and n-hexane in the range from -10 degrees C to 120 degrees C and from 0.1 MPa to 500 MPa. The difference between H2O and n-hexane in temperature and pressure dependencies of these normalized fluctuations was explained in terms of the site-correlated percolation theory for H2O. In particular, the temperature increase was confirmed to reduce the hydrogen bond probability, while the pressure appeared to have little effect on the hydrogen bond probability. According to the Le Chatelier principle, however, the putative formation of ''ice-like'' patches at low temperatures due to the site-correlated percolation requirement is retarded by pressure increases. Thus, only in the limited region of low pressure (<300 MPa) and temperature (<60 degrees C), the fluctuating ice-like patches are considered to persist. (C) 1996 American Institute of Physics. [References: 49]
机译：熵，体积和交叉波动被归一化为具有固定数量分子的粗粒的平均体积，在其中评估感兴趣的局部和瞬时值。液体H2O和正己烷在-10摄氏度至120摄氏度以及0.1 MPa至500 MPa的范围内进行了比较。根据与水有关的位点相关渗滤理论，解释了这些归一化波动的温度和压力相关性与水和正己烷之间的差异。特别地，证实了温度升高降低了氢键概率，而压力似乎对氢键概率几乎没有影响。但是，根据Le Chatelier原理，由于与位置相关的渗滤要求，在低温下可能形成的“冰状”贴剂被压力增加所阻止。因此，仅在低压（<300 MPa）和温度（<60摄氏度）的有限区域中，才认为波动的冰状斑块持续存在。 （C）1996年美国物理研究所。 [参考：49]

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