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    Chapter

    Basics of Density Functional Theory, Molecular Dynamics, and Monte Carlo Simulation Techniques in Materials Science

    Materials science is an important part of engineering to discover new materials for various applications. Computational techniques are the essential tool to identify and analyze various engineering materials. ...

    Sandeep Kumar Singh, Ankur Chaurasia, Akarsh Verma in Coating Materials (2023)

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    Chapter

    Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

    In this chapter, the authors have emphasized the reinforcing potential of the 2D nanofiller such as graphene and hexagonal boron nitride nanosheet in the polymer matrix nanocomposites using a molecular dynamic...

    Ankur Chaurasia, Sandeep Kumar Singh… in Forcefields for Atomistic-Scale Simulation… (2022)