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水的一些奇特性质主要源于水分子之间存在的氢键,但在分子尺度上的氢键结构和数据仍是目前研究和争论的焦点.统计分析了目前文献中普遍采用的水分子和氢键结构数据,并在此基础上应用AutoCAD图形软件模拟出(H2O)10结构的最小冰聚体结构单元(Minimum Ice Structural Unit,MISU)模型,以及由MISU聚合而成的冰晶体三维模型.根据MISU模型,可以计算得到冰在0℃融化为水、水由0℃加热至100℃、水在100℃汽化为水蒸气的三相转化过程中分别需要吸收5.86,4.40和24.94kJ·mol-1的能量以断裂16.7%,12.5%和70.8%的氢键.如若不考虑氢键的影响,那么计算得到水的融化热和汽化热分别为0.15和15.73kJ·mol-1,与VIA族氢化物H2S,H2Se,H2Te的融化热和汽化热基本呈线性关系.另外,由MISU模型计算得到冰在0℃融化为水时,密度由923.17kg·m-3增至999.89kg·m-3,亦与实际测量数据基本一致.
Some peculiar properties of water are mainly derived from the hydrogen bonds existing between water molecules, but the hydrogen bonding structure and data at the molecular scale are still the focus of current research and debate.Statistical analysis of the water molecules and hydrogen Key structure data, and based on this, the minimum ice structural unit (MISU) model of (H2O) 10 structure and the three-dimensional ice crystal model synthesized by MISU were simulated by AutoCAD graphics software. MISU model, it can be calculated that ice is melted into water at 0 ° C, water is heated from 0 ° C to 100 ° C, and water needs to be absorbed 5.86, 4.40 and 24.94 kJ · mol -1, respectively, in the three-phase conversion from water vapor to water vapor at 100 ° C Of the energy to break the 16.7%, 12.5% and 70.8% of the hydrogen bonds.If we do not consider the impact of hydrogen bonds, then calculate the water heat of fusion and heat of vaporization were 0.15 and 15.73kJ · mol-1, and Group VIA hydride The heat of fusion and the heat of vaporization of H2S, H2Se and H2Te are basically linear relationship.In addition, when the ice melts at 0 ℃, the density increases from 923.17kg · m-3 to 999.89kg · m-3 as calculated by MISU model And the actual measurement data is basically the same.