Computer Simulation of Liquids

Allen, Michael P.; Tildesley, Dominic J.

doi:10.1093/oso/9780198803195.001.0001

Cited by 20,945Advanced Physical and Chemical Molecular InteractionsMaterial Dynamics and PropertiesPhase Equilibria and Thermodynamics

Computer Simulation of Liquids

Allen, Michael P., Tildesley, Dominic J.·2017

DOI 10.1093/oso/9780198803195.001.0001

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Abstract

This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.

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The modular, role-specialized architecture is motivated by recent studies showing that distributing reasoning and tool control across multiple collaborating agents improves robustness and reasoning efficiency compared to single-agent systems.
“This modular, rolespecialized architecture is motivated by recent studies showing that distributing reasoning and tool control across multiple collaborating agents improves robustness and reasoning efficiency compared to single-agent systems.[28][29][30]”
From Multi-agentic AI framework for end-to-end atomistic simulations (2026) · cites this paper as [30]

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Flagged first, then by citations

5 of the 1395 references couldn’t be matched to a known paper.

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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models
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Authors: Allen, M. P., & Tildesley, D. J.
Affiliations: University of Bristol (GB)
École Polytechnique Fédérale de Lausanne (CH)
ORCID: Allen, Michael P.
Publisher: Oxford University PressOxford
Published: 2017-06-22
DOI: 10.1093/oso/9780198803195.001.0001
OpenAlex: W2041902442
Cited by: 20,945
References: 1,395
Citations by year: 2026: 364 · 2025: 477 · 2024: 469 · 2023: 474 · 2022: 431 · 2021: 628 · 2020: 660 · 2019: 599 · 2018: 502 · 2017: 548 · 2016: 512 · 2015: 575 · 2014: 626 · 2013: 716 · 2012: 711
FWCI: 194.94
Type: book
Language: en
Open access: closed
Locations: CERN Document Server (European Organization for Nuclear Research) (submittedVersion)
Topics: Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
Physical Sciences › Engineering › Biomedical Engineering › Phase Equilibria and Thermodynamics
Keywords: molecular dynamics, Monte Carlo simulation, liquids, condensed matter, liquid structure, fluid dynamics, polymers, gels, colloidal suspensions, liquid crystals, biological membranes, glass

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