Molecular dynamics simulation study on the mechanism of nanoparticle dispersion stability with polymer and surfactant additives

Xu, Na1; Lv, Yaodong2; Zhang, Laiqiang3; Zhang, Shiwen4; Li, Xin1; Liu, Fei5; Li, Zixuan1; Zhang, Wei1

2024-10-05

10.1016/j.ces.2024.120425

CHEMICAL ENGINEERING SCIENCE   影响因子和分区

0009-2509

1873-4405

Research on dispersion and stability of nanoparticles in liquid media is one of the key subjects for nanomaterial utilization. Coarse-grained molecular dynamics simulations are carried out to research the self-assembly behaviors of the nanoparticles, PEO (polyethylene oxide) and OTAC (octadecyltrimethylammonium chloride) compound solution system, so as to explore the mechanism of nanoparticle dispersion stability with PEO and OTAC additives. It shows that nanoparticles influence and participate the self-assembly process of PEO and OTAC molecules mainly by electrostatic interactions. In the formation of nanoparticle-PEO-OTAC aggregate, the electrostatic potential plays a controlling role, while the van der Waals potential and hydration effect mainly stabilize and regulate the local connections between different individuals so as to balance the electrostatic potential. An electric triple layer (inner layer-coordinating adsorption layer-diffusion layer) structure is formed in the nanoparticle-PEO-OTAC aggregate, wherein the coordinating adsorption layer is essentially the secondary coordinating adsorption of individuals to the inner layer.

Nanoparticle Dispersion and stability Electric layer structure Self-assembly characteristics Surface interaction Coarse-grained molecular dynamics simulation

SCI ; EI

英语

通讯

National Natural Science Foundation of China["21908152","22008103","22178241"]

Engineering

Engineering, Chemical

WOS:001282619000001

PERGAMON-ELSEVIER SCIENCE LTD

20242716566193

Additives ; Adsorption ; Aggregates ; Chlorine compounds ; Dispersions ; Electrostatics ; Molecular dynamics ; Nanoparticles ; Polyethylene oxides ; Self assembly ; Van der Waals forces

Highway Engineering:406 ; Concrete Reinforcements:412.2 ; Electricity: Basic Concepts and Phenomena:701.1 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Operations:802.3 ; Chemical Agents and Basic Industrial Chemicals:803 ; Organic Polymers:815.1.1 ; Atomic and Molecular Physics:931.3 ; Solid State Physics:933 ; Materials Science:951

CHEMISTRY

Web of Science

1.Taiyuan Univ Technol, Coll Chem Engn & Technol, Shanxi Key Lab Chem Prod Engn, Taiyuan 030024, Peoples R China
2.Hangzhou Oxygen Plant Grp Co LTD, Hangzhou 310014, Zhejiang, Peoples R China
3.Shaanxi Yanchang Petr Grp Pipeline Co, Yanan 716000, Shaanxi, Peoples R China
4.Taiyuan Univ Sci & Technol, Sch Mat Sci & Engn, Taiyuan 030024, Peoples R China
5.Southern Univ Sci & Technol, Dept Mech & Aerosp Engn, Shenzhen Key Lab Soft Mech & Smart Mfg, Shenzhen 518055, Peoples R China

Xu, Na,Lv, Yaodong,Zhang, Laiqiang,et al. Molecular dynamics simulation study on the mechanism of nanoparticle dispersion stability with polymer and surfactant additives[J]. CHEMICAL ENGINEERING SCIENCE,2024,298.

Xu, Na.,Lv, Yaodong.,Zhang, Laiqiang.,Zhang, Shiwen.,Li, Xin.,...&Zhang, Wei.(2024).Molecular dynamics simulation study on the mechanism of nanoparticle dispersion stability with polymer and surfactant additives.CHEMICAL ENGINEERING SCIENCE,298.

Xu, Na,et al."Molecular dynamics simulation study on the mechanism of nanoparticle dispersion stability with polymer and surfactant additives".CHEMICAL ENGINEERING SCIENCE 298(2024).