Heat Capacity of Nanoconfined Liquid: A Molecular Dynamics Simulation

2017 ◽  
Author(s):  
Rifat Mahmud ◽  
A. K. M. Monjur Morshed ◽  
Titan C. Paul
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Molecular Dynamics Simulation ◽  
Molar Heat Capacity ◽  
Molecular Model ◽  
Solid Surfaces ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Liquid Domain ◽  
Lennard Jones

Equilibrium molecular dynamics (EMD) simulations aiming to investigate the effect of confinement gap thickness on constant volume molar heat capacity (Cv) of the confined liquid in nanoscale have been carried out by simultaneously controlling the density and temperature of the liquid domain. Simplified Lennard-Jones (LJ) molecular model is used to model the system where the liquid is entrapped between two flat solid surfaces separated by a distance varying from 0.585 nm to 27.8 nm. Molar heat capacity of the bulk liquid has been evaluated using fluctuation formula which matches greatly with the NIST data and published literatures. But in case of confined liquid, molar heat capacity is observed to vary significantly with the gap thickness. For a specific range of gap thickness, molar heat capacity of the confined liquid is found higher than that of the bulk. But molar heat capacity of the nanogap confined liquid becomes independent of the gap thickness and approaches to that of the bulk liquid as gap thickness is greater than this specific range (6.14 nm for 100 K temperature of the confined liquid).

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

MOLECULAR DYNAMICS SIMULATION OF PULSED LASER ABLATION

2011 ◽  
Vol 25 (04) ◽  
pp. 543-550 ◽  
Author(s):  
XIU-FANG GONG ◽  
GONG-XIAN YANG ◽  
PENG LI ◽  
YIN WANG ◽  
XI-JING NING
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pulsed Laser ◽  
Pulsed Laser Ablation ◽  
Laser Pulses ◽  
Solid Surfaces ◽  
Dynamics Simulation ◽  
Angular Distributions ◽  
Adiabatic Expansion ◽  
Expansion Model

We have developed a simplified molecular-dynamical model for simulating ablation of solid surfaces by laser pulses, and specifically investigated expansion of Cu cloud in vacuum vaporized on the surface, showing that the angular distributions of the plume depend on the shape of the laser spot on the surface. In particular, experimentally observed flipover effects have been obtained, and an adiabatic constant determined from our simulations via an adiabatic expansion model agrees well with previous measurements.

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

A molecular dynamics simulation of the Lennard‐Jones liquid–vapor interface

1988 ◽  
Vol 89 (6) ◽  
pp. 3789-3792 ◽  
Author(s):  
M. J. P. Nijmeijer ◽  
A. F. Bakker ◽  
C. Bruin ◽  
J. H. Sikkenk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Lennard Jones ◽  
Liquid Vapor
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