Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition
文献类型：期刊论文
| 作者 | Dou, Xiangyu1,2; Chen, Yongxiu1,2; Han, Yongsheng1,2 |
| 刊名 | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
 |
| 出版日期 | 2020-05-05 |
| 卷号 | 592页码:8 |
| 关键词 | Nucleation Silver Simulation Glycerol Force field |
| ISSN号 | 0927-7757 |
| DOI | 10.1016/j.colsurfa.2020.124574 |
| 英文摘要 | Molecular dynamics simulation is a powerful tool in discovering nucleation phenomena. In a simulation of silver nucleation under a diffusion limited condition, the OPLS-AA force field is used to describe the glycerol solution. But the simulation crashes after running 260 ps. The energy and trajectories analyses indicate that the contact of the H and O atoms of the neighbor hydroxyls in the glycerol molecules leads to a sharp increase of the potential energy, which results in the crash of the simulation. We propose to introduce the repulsion force between the H and O atoms by modifying the Lennard-Jones parameters of these atoms in the original OPLS-AA force field. After the modification, the crashing problem is solved. Furthermore, the density and diffusion coefficient of glycerol simulated at the modified force field show better accuracy than that obtained by by AMBER and CHARMM force fields. With the one-step L-J modified OPLS force field, the silver nucleation is simulated. With the increase of glycerol, the size distribution of silver clusters switches from the multimodal to the unimodal. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; CRYSTAL NUCLEATION ; GROWTH ; TEMPERATURE ; PARTICLES ; EVOLUTION ; DENSITY ; EWALD ; SIZE |
| 资助项目 | National Natural Science Foundation of China[91934302] ; National Natural Science Foundation of China[21978298] ; National Natural Science Foundation of China[U1862117] ; State Key Laboratory of Multiphase Complex Systems[MPCS-2017-A-01] ; MPCS Facility Upgradation Program |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000521956800025 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; State Key Laboratory of Multiphase Complex Systems ; MPCS Facility Upgradation Program |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/39859]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Han, Yongsheng |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dou, Xiangyu,Chen, Yongxiu,Han, Yongsheng. Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition[J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,2020,592:8. |
| APA | Dou, Xiangyu,Chen, Yongxiu,&Han, Yongsheng.(2020).Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition.COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,592,8. |
| MLA | Dou, Xiangyu,et al."Modification of glycerol force Field for simulating silver nucleation under a diffusion limited condition".COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 592(2020):8. |
入库方式： OAI收割
来源：过程工程研究所
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