Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution

Published date: 1 November 2016

Additional Information: Funding Information: Sergey Karabasov is a Reader in Computational Modelling in Queen Mary University of London, School of Engineering and Materials Science (SEMS). Prior to joining SEMS as a Senior Lecturer in 2012, SK was a Royal Society University Research Fellow in Cambridge University Engineering Department. His research is devoted to high-resolution and multiscale modelling in computational aero and hydrodynamics. Over the years, his research has been supported by the leading UK industry as well as UK Research Councils and the Royal Society of London. Internationally, his research into multiscale modelling methods for sound generated by jet turbulence in collaboration with Ohio Aerospace Institute was supported by Aero Acoustics Research Consortium (AARC). He was an organiser of the Royal Society Scientific Seminars in 2011, 2013 and a guest editor of the Royal Society PhilTrans A special issue “Multiscale systems in fluids and soft matter: approaches, numerics, and applications” in 2014. Funding Information: Dr Korotkin is a Senior Research Fellow at Moscow Institute for Nuclear Safety and also in the Laboratory of Industrial Mathematics at Lomonosov Moscow State University. He has been studying and working in top Russian institutions (Moscow Institute of Physics and Technology, the alma mater of the two recent Nobel Prize laureates in physics, and Moscow State University) as well as in Queen Mary University of London. His work has been recognised by several prestigious awards in Russia, e.g. the medal of Russian Academy of Sciences for the best scientific publication among students (2003), the Moscow Government award for scientific research (2005), the “New Generation” Contest award by RAO UES Russia (2007) and, internationally, by a CRDF Grant Assistance Program of Department of Energy, USA. Funding Information: The work has been supported by Engineering and Physical Sciences Research Council (EP/J004308/1) in the framework of the G8 Research Councils Initiative on Multilateral Research Funding. SK is grateful to the Royal Society of London for their support. DN thanks the Royal Society of Chemistry for the JWT fellowship and Royal Academy of Engineering and Leverhulme Trust for Senior Research Fellowship. The supporting data of this study are stored at the University of Aston. Details of how to request access to these data are provided in the documentation available from the University of Aston research data repository at http://doi.org/10.17036/de4b474e-0497-4aa4-9676-439644b1eb48 . Publisher Copyright: © 2016 Elsevier B.V. Copyright: Copyright 2016 Elsevier B.V., All rights reserved.

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Keywords: All-atom whole virus simulation, Capsid, Dialanine, Fluctuating hydrodynamics, Hybrid atomistic/continuum, Molecular dynamics, Multiscale, PCV2

Local EPrints ID: 457494

URI: http://eprints.soton.ac.uk/id/eprint/457494

DOI: doi:10.1016/j.jocs.2016.03.012

ISSN: 1877-7503

PURE UUID: baa8de9f-ef42-4149-b168-1c36d0f2936f

ORCID for Ivan Korotkin: orcid.org/0000-0002-5023-3684

Date deposited: 09 Jun 2022 17:05

Last modified: 18 Mar 2024 03:50