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Title: Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications

Authors:
ORCiD logo [1];  [2];  [3];  [1]
  1. Freie Universität Berlin, Institute of Mathematics, Arnimallee 6, 14195 Berlin Germany
  2. Laboratory for Molecular Modeling, National Institute of Chemistry, SI-1001 Ljubljana, Slovenia & Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, SI-1000 Ljubljana Slovenia
  3. Lawrence Berkeley National Lab 1 Cyclotron Rd. Berkeley, CA 94720 USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1605468
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
[Journal Name: Advanced Theory and Simulations]; Journal ID: ISSN 2513-0390
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Delle Site, Luigi, Praprotnik, Matej, Bell, John B., and Klein, Rupert. Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications. Germany: N. p., 2020. Web. doi:10.1002/adts.201900232.
Delle Site, Luigi, Praprotnik, Matej, Bell, John B., & Klein, Rupert. Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications. Germany. doi:10.1002/adts.201900232.
Delle Site, Luigi, Praprotnik, Matej, Bell, John B., and Klein, Rupert. Thu . "Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications". Germany. doi:10.1002/adts.201900232.
@article{osti_1605468,
title = {Particle-Continuum Coupling and its Scaling Regimes: Theory and Applications},
author = {Delle Site, Luigi and Praprotnik, Matej and Bell, John B. and Klein, Rupert},
abstractNote = {},
doi = {10.1002/adts.201900232},
journal = {Advanced Theory and Simulations},
number = ,
volume = ,
place = {Germany},
year = {2020},
month = {3}
}

Journal Article:
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The physics of open systems for the simulation of complex molecular environments in soft matter
journal, January 2019

  • Ciccotti, Giovanni; Delle Site, Luigi
  • Soft Matter, Vol. 15, Issue 10
  • DOI: 10.1039/C8SM02523A

A note on hydrodynamics from dissipative particle dynamics
journal, December 2017


Stochastic differential equations for non-linear hydrodynamics
journal, January 1998


Adaptive resolution simulation of an atomistic protein in MARTINI water
journal, February 2014

  • Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J.
  • The Journal of Chemical Physics, Vol. 140, Issue 5
  • DOI: 10.1063/1.4863329

Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids
journal, August 2013


Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering Algorithm
journal, February 2018

  • Zavadlav, Julija; Marrink, Siewert J.; Praprotnik, Matej
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 3
  • DOI: 10.1021/acs.jctc.7b01129

A polarizable coarse-grained water model for dissipative particle dynamics
journal, October 2014

  • Peter, Emanuel K.; Pivkin, Igor V.
  • The Journal of Chemical Physics, Vol. 141, Issue 16
  • DOI: 10.1063/1.4899317

Multiscale flow Simulations Using Particles
journal, January 2005


Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats
journal, March 2018


Hamiltonian Adaptive Resolution Simulation for Molecular Liquids
journal, March 2013


Simulation of a single polymer chain in solution by combining lattice Boltzmann and molecular dynamics
journal, November 1999

  • Ahlrichs, Patrick; Dünweg, Burkhard
  • The Journal of Chemical Physics, Vol. 111, Issue 17
  • DOI: 10.1063/1.480156

Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids
journal, December 2010


Statistical Physics Problems in Adaptive Resolution Computer Simulations of Complex Fluids
journal, September 2011

  • Praprotnik, Matej; Poblete, Simon; Kremer, Kurt
  • Journal of Statistical Physics, Vol. 145, Issue 4
  • DOI: 10.1007/s10955-011-0312-x

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
journal, July 2016

  • Heidari, M.; Cortes-Huerto, R.; Donadio, D.
  • The European Physical Journal Special Topics, Vol. 225, Issue 8-9
  • DOI: 10.1140/epjst/e2016-60151-6

Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation
journal, August 2015


Hydrodynamic modeling of ionic liquids and conventional amine solvents in bubble column
journal, January 2018

  • Ali, Muhammad Furqan; Gan, Jieqing; Chen, Xiaochun
  • Chemical Engineering Research and Design, Vol. 129
  • DOI: 10.1016/j.cherd.2017.11.034

On phonons and water flow enhancement in carbon nanotubes
journal, December 2017

  • Cruz-Chú, Eduardo R.; Papadopoulou, Ermioni; Walther, Jens H.
  • Nature Nanotechnology, Vol. 12, Issue 12
  • DOI: 10.1038/nnano.2017.234

Dean-Kawasaki dynamics: ill-posedness vs. triviality
journal, January 2019

  • Konarovskyi, Vitalii; Lehmann, Tobias; von Renesse, Max-K.
  • Electronic Communications in Probability, Vol. 24, Issue 0
  • DOI: 10.1214/19-ECP208

Structural Locality and Early Stage of Aggregation of Micelles in Water: An Adaptive Resolution Molecular Dynamics Study
journal, May 2018

  • Shadrack Jabes, B.; Klein, Rupert; Delle Site, Luigi
  • Advanced Theory and Simulations, Vol. 1, Issue 6
  • DOI: 10.1002/adts.201800025

The relative entropy is fundamental to adaptive resolution simulations
journal, July 2016

  • Kreis, Karsten; Potestio, Raffaello
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4959169

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations
journal, January 2008

  • Heyden, Andreas; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 2
  • DOI: 10.1021/ct700269m

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations
journal, February 2011

  • Riniker, Sereina; van Gunsteren, Wilfred F.
  • The Journal of Chemical Physics, Vol. 134, Issue 8
  • DOI: 10.1063/1.3553378

Open boundary molecular dynamics of sheared star-polymer melts
journal, January 2016

  • Sablić, Jurij; Praprotnik, Matej; Delgado-Buscalioni, Rafael
  • Soft Matter, Vol. 12, Issue 8
  • DOI: 10.1039/C5SM02604K

Fluctuating hydrodynamic modeling of fluids at the nanoscale
journal, February 2007


Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
journal, January 2008

  • Junghans, Christoph; Praprotnik, Matej; Kremer, Kurt
  • Soft Matter, Vol. 4, Issue 1
  • DOI: 10.1039/B713568H

Adaptive resolution simulations coupling atomistic water to dissipative particle dynamics
journal, September 2017

  • Zavadlav, Julija; Praprotnik, Matej
  • The Journal of Chemical Physics, Vol. 147, Issue 11
  • DOI: 10.1063/1.4986916

Statistical mechanics of Hamiltonian adaptive resolution simulations
journal, February 2015

  • Español, P.; Delgado-Buscalioni, R.; Everaers, R.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907006

Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
journal, January 2011

  • Rzepiela, Andrzej J.; Louhivuori, Martti; Peter, Christine
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 22
  • DOI: 10.1039/c0cp02981e

Fluctuations in nonequilibrium fluids
journal, December 1988


Open-Boundary Molecular Dynamics of a DNA Molecule in a Hybrid Explicit/Implicit Salt Solution
journal, May 2018