The Structure And Dynamics In Confined Liquid By Molecular Dynamics Simulation

The microstructure and properties of confined liquid are important for applicationof materials.The microstructure and properties of confined liquid are different fromnormal liquid,and they are also different with different thickness liquid and differentforce by wall.Molecular dynamics methods are used to study the microstructure and dynamicalproperties of confined liquid Cu with different thickness liquid for the sameLennard-Jones12/6force by wall and different force by wall with the same thicknessliquid in this paper.The Structure, Crystallization temperature, Radial distributionfunction, Bond angle distribution, HA index, Mean square displacement, Van-Hoveautocorrelation functions and Incoherent intermediate scattering function are caculatedin the present work to analyse the structure and dynamical properties.Due to the reduction of the thickness with the same Lennard-Jones12/6force bywall,the crystallization temperature of the liquid is rising,and in the process of theformation of crystals,the crystallization of wetting liquid occurs gradually from thesurface near the wall to the inside. The analysis results indicate that1551index which ischaracteristic of icosahedral short-range order structure has transformed to1431indexand1321index which is characteristic of fcc and hcp structure at the temperature1300K with the reduction of thickness,the liquid transformed into ctystal gradully. Fromthe analysis on dynamic functions,we find that the system structure changed is larger forthicker liquid,and the liquid can rench equilibrium more easily.Due to the increasing of the force by wall with the same thickness liquid,the liquidtransformed from the non-wettability to wettability. The analysis results indicate that1551index has transformed to1431index and1321index which is characteristic of fccand hcp structure at the temperature1300K with the reduction of the force by wall.From the analysis on dynamic functions,we find that the liquid can rench equilibriummore difficult with large force by wall,and theβ-relaxation regime appeared.