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Communication: The effect of dispersion corrections on the melting temperature of liquid water

机译:交流:色散校正对液态水熔融温度的影响

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摘要

The melting temperature (T_m) of liquid water with the Becke-Lee-Yang-Parr (BLYP) density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 (TTM3-F) ab-initio based flexible, polarizable classical potential is reported via constant pressure and constant enthalpy (NPH) molecular dynamics simulations of an ice Ih-liquid coexisting system. Dispersion corrections to BLYP lower Tm to about 360 K, a large improvement over the value of T_m 400 K previously obtained with the original BLYP functional under the same simulation conditions. For TTM3-F, Tm 248 K from classical molecular dynamics simulations.
机译:液态水的熔融温度(T_m)具有Becke-Lee-Yang-Parr(BLYP)密度函数,包括色散校正(BLYP-D)和基于Thole型的版本3(TTM3-F)从头开始的柔性,通过Ih-液冰共存系统的恒压和恒焓(NPH)分子动力学模拟报告了可极化的经典势能。对BLYP的色散校正将Tm降低到约360 K,这是在相同的模拟条件下,相对于先前使用原始BLYP功能获得的T_m 400 K值的巨大改进。对于TTM3-F,Tm 248 K来自经典分子动力学模拟。

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