Machine learning coarse grained models of dissolutive wetting: a droplet on soluble surfaces

doi:10.1039/d3cp00112a

IMECH-IR > 非线性力学国家重点实验室

	Machine learning coarse grained models of dissolutive wetting: a droplet on soluble surfaces
	Miao Q(苗青); Yuan QZ(袁泉子)
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2023-03-08
卷号	25 期号:10 页码:7487-7495
ISSN	1463-9076
摘要	Dissolutive wetting is not only a key problem in application fields such as energy, medicine, micro devices and etc., but also a frontier issue of academic research. As an important tool for exploring the micro mechanisms of dissolutive wetting, molecular dynamics simulations are limited by simulation scale and force field parameters. Thus, artificial intelligence is introduced into the multi scale simulation framework to tackle such challenges. By combining density functional theory, molecular dynamics simulations and experiments, we obtain a coarse grained model of the glucose water dissolution pair. Furthermore, the structure of the solid molecules and the hydration shell near the solute particles are calculated by quantum mechanics/molecular mechanics to verify the accuracy of the model. Finally, the applicability of the coarse grained model in dissolutive wetting is proven by experimental results. We believe our machine learning method not only lays a foundation for exploring the micro mechanisms of dissolutive wetting, but also provides a general approach for obtaining the force field parameters of different systems.
DOI	10.1039/d3cp00112a
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000940541100001
WOS研究方向	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS类目	Chemistry ; Physics
项目资助者	National Natural Science Foundation of China (NSFC) [12072346, 12032019]
论文分区	二类/Q1
力学所作者排名	1
RpAuthor	Yuan, QZ (corresponding author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. ; Yuan, QZ (corresponding author), Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China.
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/91867
专题	非线性力学国家重点实验室
作者单位	1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.Hyperveloc Aerodynam Inst CARDC, Mianyang 621000, Peoples R China
推荐引用方式 GB/T 7714	Miao Q,Yuan QZ. Machine learning coarse grained models of dissolutive wetting: a droplet on soluble surfaces[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25,10,:7487-7495.
APA	苗青,&袁泉子.(2023).Machine learning coarse grained models of dissolutive wetting: a droplet on soluble surfaces.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(10),7487-7495.
MLA	苗青,et al."Machine learning coarse grained models of dissolutive wetting: a droplet on soluble surfaces".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.10(2023):7487-7495.

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