A simulation study of water property changes using geometrical alteration in SPC/E
文献类型：期刊论文
| 作者 | Li, Ming-Ru1,2,3; Zhang, Nan1,2,3; Zhang, Feng-Shou1,2,3,4 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2018-08-01 |
| 卷号 | 27页码:083103 |
| 关键词 | molecular dynamics simulation geometric modification intermolecular interaction ion's solvation |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/27/8/083103 |
| 英文摘要 | 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 =10(5) Pa) and 298.15 K. The geometric modification includes altering the H-O-H angle range from 90 degrees to 115 degrees and modifying the O-H length range from 0.90 angstrom to 1.10 angstrom 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 NaCl. During the dissolving process, NaCl ions are ideally dissolved in SPC/E water and bond with natural water more easily than with other solvent models. |
| WOS关键词 | PARTICLE MESH EWALD ; MOLECULAR-DYNAMICS ; LIQUID WATER ; HYDROGEN-BOND ; MODELS ; SOLVATION ; DENSITY ; ANOMALIES ; ORIGIN ; POINT |
| 资助项目 | National Natural Science Foundation of China[11635003] ; National Natural Science Foundation of China[11025524] ; National Natural Science Foundation of China[11161130520] ; National Basic Research Program of China[2010CB832903] ; European Commission's 7th Framework Programme (Fp7-PEOPLE-2010-IRSES)[269131] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000442024100003 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China ; National Basic Research Program of China ; European Commission's 7th Framework Programme (Fp7-PEOPLE-2010-IRSES) |
| 源URL | [http://119.78.100.186/handle/113462/59325]  |
| 专题 | 中国科学院近代物理研究所 |
| 作者单位 | 1.Beijing Normal Univ, Minist Educ China, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China 2.Beijing Normal Univ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China 3.Beijing Radiat Ctr, Beijing 100875, Peoples R China 4.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Ming-Ru,Zhang, Nan,Zhang, Feng-Shou. A simulation study of water property changes using geometrical alteration in SPC/E[J]. CHINESE PHYSICS B,2018,27:083103. |
| APA | Li, Ming-Ru,Zhang, Nan,&Zhang, Feng-Shou.(2018).A simulation study of water property changes using geometrical alteration in SPC/E.CHINESE PHYSICS B,27,083103. |
| MLA | Li, Ming-Ru,et al."A simulation study of water property changes using geometrical alteration in SPC/E".CHINESE PHYSICS B 27(2018):083103. |
入库方式： OAI收割
来源：近代物理研究所
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