We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geo...We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geometric modification includes altering the H-O-H angle range from 90° to 115° and modifying the O-H length range from 0.90 A to 1.10 A in the SPC/E model. The former is achieved by keeping the dipole moment constant by modifying the O-H length, while in the latter only the O-H length is changed. With the larger bond length and angle, we find that the liquid shows a strong quadrupole interaction and high tetrahedral structure order parameter, resulting in the enhancement of the network structure of the liquid. When the bond length or angle is reduced, the hydrogen bond lifetime and self-diffusion constant decrease due to the weakening of the intermolecular interaction. We find that modifying the water molecular bond length leading to the variation of the intermolecular interaction strength is more intensive than changing the bond angle. Through calculating the average reduced density gradient and thermal fluctuation index, it is found that the scope of vdW interaction with neighbouring water molecules is inversely proportional to the change of the bond length and angle. The effect is mainly due to a significant change of the hydrogen bond network. To study the effect of water models as a solvent whose geometry has been modified, the solutions of ions in different solvent environments are examined by introducing NaCI. During the dissolving process, NaCI ions are ideally dissolved in SPC/E water and bond with natural water more easily than with other solvent models.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11635003,11025524,and 11161130520)the National Basic Research Program of China(Grant No.2010CB832903)the European Commission’s 7th Framework Programme(Fp7-PEOPLE-2010-IRSES)(Grant Agreement Project No.269131)
文摘We present a systematic investigation of the impact of changing the geometry structure of the SPC/E water model by performing a series of molecular dynamic simulations at 1 bar （1 bar = 105 Pa） and 298.15 K. The geometric modification includes altering the H-O-H angle range from 90° to 115° and modifying the O-H length range from 0.90 A to 1.10 A in the SPC/E model. The former is achieved by keeping the dipole moment constant by modifying the O-H length, while in the latter only the O-H length is changed. With the larger bond length and angle, we find that the liquid shows a strong quadrupole interaction and high tetrahedral structure order parameter, resulting in the enhancement of the network structure of the liquid. When the bond length or angle is reduced, the hydrogen bond lifetime and self-diffusion constant decrease due to the weakening of the intermolecular interaction. We find that modifying the water molecular bond length leading to the variation of the intermolecular interaction strength is more intensive than changing the bond angle. Through calculating the average reduced density gradient and thermal fluctuation index, it is found that the scope of vdW interaction with neighbouring water molecules is inversely proportional to the change of the bond length and angle. The effect is mainly due to a significant change of the hydrogen bond network. To study the effect of water models as a solvent whose geometry has been modified, the solutions of ions in different solvent environments are examined by introducing NaCI. During the dissolving process, NaCI ions are ideally dissolved in SPC/E water and bond with natural water more easily than with other solvent models.
