Extended molecular dynamics: seamless temporal coarse-graining and transition between deterministic and probabilistic paradigms

DOI10.1016/J.EUROMECHSOL.2022.104858MaRDI QIDQ2102687zbMATH OpenOpenAlexFDO

Authors Ignacio Romero, M. Ortiz

Publication date 29 November 2022

Published in European Journal of Mechanics. A. Solids (Search for Journal in Brave)

Copyright license Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Full work available at URL https://doi.org/10.1016/j.euromechsol.2022.104858

zbMATH Keywords

molecular dynamicsatomistic mechanicsaverage system motionLiouville formalismtime-rescaled Hamilton equation

Mathematics Subject Classification ID

Molecular, statistical, and kinetic theories in solid mechanics (74A25) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Stochastic and other probabilistic methods applied to problems in solid mechanics (74S60)

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Cites work

• scientific article; zbMATH DE number 3144471 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 3610787 (Why is no real title available?)
• scientific article; zbMATH DE number 1762479 (Why is no real title available?)
• scientific article; zbMATH DE number 194356 (Why is no real title available?)
• scientific article; zbMATH DE number 3365044 (Why is no real title available?)
• A multilevel finite element method (FE\(^{2}\)) to describe the response of highly nonlinear structures using generalized continua.
• A new quasi-continuum constitutive model for crack growth in an isotropic solid
• A quasicontinuum methodology for multiscale analyses of discrete microstructural models
• A variational approach to coarse graining of equilibrium and non-equilibrium atomistic description at finite temperature
• An analysis of the quasicontinuum method
• Atomistic long-term simulation of heat and mass transport
• Discrete mechanics and variational integrators
• Information Theory and Statistical Mechanics
• Micromechanics \& emergence in time
• Modeling materials. Continuum, atomistic and multiscale techniques.
• On the -convergence of discrete dynamics and variational integrators
• Plasticity and beyond. Microstructures, crystal-plasticity and phase transitions. Papers based on the presentations at the CISM course, Udine, Italy, June 27 -- July 1, 2011
• Statistical mechanics: theory and molecular simulation.
• The variational multiscale method -- a paradigm for computational mechanics
• Variational time integrators

Cited in

(1)

• A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

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