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Introduction to Molecular Dynamics Simulations

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Forcefields for Atomistic-Scale Simulations: Materials and Applications

Part of the book series: Lecture Notes in Applied and Computational Mechanics ((LNACM,volume 99))

Abstract

The invention of novel functional materials and their investigation at the molecular level are vital in today’s nanotechnology era. Atomistic modelling approaches are cost-effective and time-consuming alternatives to expensive and time-consuming experimental methods, and they are precise enough to predict the mechanical characteristics of materials. The current chapter goes through the many steps involved in a molecular dynamic’s investigation. The various types of interatomic potentials and their applicability to various materials have been thoroughly examined. Following that, the integration algorithm for solving a set of Newton’s equations, as well as the radius cut-off distance and temperature control, was addressed. Afterwards, many types of ensembles and boundary conditions were addressed, which helped in simulating real-world experimental settings. The approaches for minimizing energy have also been briefly explored. Finally, the limitations of molecular dynamics have been examined, as well as their applicability.

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Acknowledgements

Monetary and academic support from the University of Petroleum and Energy Studies, Dehradun, India (SEED Grant program) is highly appreciable. Akarsh Verma would also like to thank the Japan Society for the Promotion of Science (JSPS) for awarding him the JSPS postdoctoral fellowship.

Author information

Authors and Affiliations

  1. Department of Mechanical Engineering, National Institute of Technology, Uttarakhand, Srinagar, 246174, India

    Gaurav Kumar

  2. Department of Mechanical Engineering, Birla Institute of Technology and Science, Pilani, 333031, Rajasthan, India

    Radha Raman Mishra

  3. Department of Mechanical Engineering, University of Petroleum and Energy Studies, Dehradun, 248007, Uttarakhand, India

    Akarsh Verma

  4. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, 560-8531, Japan

    Akarsh Verma

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  1. Gaurav Kumar
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  2. Radha Raman Mishra
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  3. Akarsh Verma
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Corresponding author

Correspondence to Gaurav Kumar .

Editor information

Editors and Affiliations

  1. Department of Mechanical Engineering, University of Petroleum & Energy Studies, Dehradun, India

    Akarsh Verma

  2. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Sanjay Mavinkere Rangappa

  3. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, Japan

    Shigenobu Ogata

  4. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Suchart Siengchin

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Kumar, G., Mishra, R.R., Verma, A. (2022). Introduction to Molecular Dynamics Simulations. In: Verma, A., Mavinkere Rangappa, S., Ogata, S., Siengchin, S. (eds) Forcefields for Atomistic-Scale Simulations: Materials and Applications. Lecture Notes in Applied and Computational Mechanics, vol 99. Springer, Singapore. https://doi.org/10.1007/978-981-19-3092-8_1

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