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A Review of Recent Progress in Molecular Dynamics and Coarse-Grain Simulations Assisted Understanding of Wettability

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Abstract

Wetting phenomena are ubiquitous in nature and technology. An accurate control in designing novel self-clean coating material requires a profound understanding of importance of low surface energy materials and surface topography. Computational modelling and simulations play a significant role to gain an in-depth knowledge of wettability phenomena. In this review, the previously attempted theoretical and computational studies employing different polymeric materials are revealed. In particular, authors focus on literature wherein wetting by water droplets, parameters that influence the wetting characteristics, different contact angle (CA) measurement techniques, and wetting of different polymeric materials have been addressed. Recent advancements in construction of different water models, their meticulous simulation, and the application of advanced computational tools have increasingly prompted to realize more realistic substrate-fluid models (polymer-water droplet) deeply. Finally, perspectives on theoretical modelling and simulations in the fields of wettability estimation are presented in the section of concluding remarks and outlook. Overall, this review brings together and highlights the significant advancements that aid in an improved understanding of wettability to enable early-stage researchers to prudently plan, simulate and design novel self-clean coating materials by overcoming limitations related to atomistic/mesoscopic simulations. This improved understanding shall ensure to eliminate the demerits associated with existing manufacturing technologies.

Graphical abstract

It demonstrates the growing demand for the use of MD simulation for the fundamental understandings in the coating field. Source of data: Web of science.

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Abbreviations

LAMMPS:

Large-scale atomic/molecular massively parallel simulator

MS:

Materials studio

SPC:

Simple point charge

SPC/E:

Simple point charge extended

TIP3P:

Transferable intermolecular potential with 3 points

TIP4P:

Transferable intermolecular potential with 4 points

CA:

Contact angle

LJ:

Lennard–Jones

OCA:

Oil contact angle

CB:

Cassie-Baxter

PBC:

Periodic boundary conditions

MM:

Molecular mechanics

PVAc:

Poly(vinyl acetate)

PVOH:

Poly(vinyl alcohol)

PVDF:

Poly(vinylidene fluoride)

M w :

Molecular weight

MD:

Molecular dynamics

DFT:

Density-functional theory

VMD:

Visual molecular dynamics

R f :

Roughness factor

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  1. Department of Polymer and Process Engineering, Indian Institute of Roorkee, Saharanpur Campus, Saharanpur, UP, India

    Sushanta K. Sethi, Sachin Kadian & Gaurav Manik

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  1. Sushanta K. Sethi
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SKS conceptualization, writing, methodology, reviewing and editing; SK writing, reviewing and editing; GM conceptualization, reviewing and editing.

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Sethi, S.K., Kadian, S. & Manik, G. A Review of Recent Progress in Molecular Dynamics and Coarse-Grain Simulations Assisted Understanding of Wettability. Arch Computat Methods Eng 29, 3059–3085 (2022). https://doi.org/10.1007/s11831-021-09689-1

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