Manogaran Dhivya
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, Karnataka, India.
J Comput Chem. 2019 Jun 15;40(16):1556-1569. doi: 10.1002/jcc.25811. Epub 2019 Mar 3.
We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H O] , n = 2-6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.
我们展示了一项结合量子化学和分子动力学的研究，该研究针对四种不同温度下的环状和非环状水n聚体（[(H₂O)ₙ]，n = 2 - 6），并表明小水团簇的动力学能够较好地重现 bulk 水的已知性质。我们通过计算氢键强度、平均寿命和相对稳定性来研究水团簇的形成与断裂，这些对于理解复杂的溶液动力学很重要。我们比较了气相和溶液相中水团簇的行为以及性质随团簇大小的变化，并强调与其他水团簇相比，水三聚体的团簇动力学明显更有趣。© 2019 威利期刊公司。
