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

Abstract

Abstract This work is motivated by the goal of designing simulation software for technical devices that, at their functional core, rely on atomistic‐scale processes embedded in a larger‐scale fluid environment. The core of the problem is the conceptual and technical approach for coupling particle and continuum representations of a fluid. The state of the art for key aspects including physical modeling, mathematical formalization, computational implementation, and applications, is discussed and organized in a consistent picture across the relevant physical regimes.

Authors:
ORCiD logo [1];  [2];  [3];  [1]
+ Show Author Affiliations
  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:
1761264
Alternate Identifier(s):
OSTI ID: 1605468
Grant/Contract Number:  
DE‐AC02‐05CH11231
Resource Type:
Published Article
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
Journal Name: Advanced Theory and Simulations Journal Volume: 3 Journal Issue: 5; 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.
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Delle Site, Luigi, Praprotnik, Matej, Bell, John B., & Klein, Rupert. Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications. Germany. https://doi.org/10.1002/adts.201900232
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Delle Site, Luigi, Praprotnik, Matej, Bell, John B., and Klein, Rupert. Thu . "Particle–Continuum Coupling and its Scaling Regimes: Theory and Applications". Germany. https://doi.org/10.1002/adts.201900232.
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@article{osti_1761264,
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 = {Abstract This work is motivated by the goal of designing simulation software for technical devices that, at their functional core, rely on atomistic‐scale processes embedded in a larger‐scale fluid environment. The core of the problem is the conceptual and technical approach for coupling particle and continuum representations of a fluid. The state of the art for key aspects including physical modeling, mathematical formalization, computational implementation, and applications, is discussed and organized in a consistent picture across the relevant physical regimes.},
doi = {10.1002/adts.201900232},
journal = {Advanced Theory and Simulations},
number = 5,
volume = 3,
place = {Germany},
year = {Thu Mar 19 00:00:00 EDT 2020},
month = {Thu Mar 19 00:00:00 EDT 2020}
}
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https://doi.org/10.1002/adts.201900232
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Works referenced in this record:

Open boundary molecular dynamics
journal, June 2015

  • Delgado-Buscalioni, R.; Sablić, J.; Praprotnik, M.
  • The European Physical Journal Special Topics, Vol. 224, Issue 12
  • DOI: 10.1140/epjst/e2015-02415-x

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
journal, June 2004

  • Izvekov, Sergei; Parrinello, Michele; Burnham, Christian J.
  • The Journal of Chemical Physics, Vol. 120, Issue 23
  • DOI: 10.1063/1.1739396

Inertial coupling for point particle fluctuating hydrodynamics
journal, February 2013

  • Usabiaga, F. Balboa; Pagonabarraga, I.; Delgado-Buscalioni, R.
  • Journal of Computational Physics, Vol. 235
  • DOI: 10.1016/j.jcp.2012.10.045

Modeling the nanoscale viscoelasticity of fluids by bridging non-Markovian fluctuating hydrodynamics and molecular dynamics simulations
journal, December 2009

  • Voulgarakis, Nikolaos K.; Satish, Siddarth; Chu, Jhih-Wei
  • The Journal of Chemical Physics, Vol. 131, Issue 23
  • DOI: 10.1063/1.3273210

Hybrid model for combined particle and continuum dynamics
journal, November 2000

Low Mach number fluctuating hydrodynamics of multispecies liquid mixtures
journal, March 2015

  • Donev, Aleksandar; Nonaka, Andy; Bhattacharjee, Amit Kumar
  • Physics of Fluids, Vol. 27, Issue 3
  • DOI: 10.1063/1.4913571

Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique
journal, May 2018

  • Shadrack Jabes, B.; Krekeler, C.; Klein, R.
  • The Journal of Chemical Physics, Vol. 148, Issue 19
  • DOI: 10.1063/1.5009066

Irreversible gibbsian ensembles
journal, April 1957

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion
journal, July 2012

  • Wang, Han; Schütte, Christof; Delle Site, Luigi
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 8
  • DOI: 10.1021/ct3003354

A review of the development of hybrid atomistic–continuum methods for dense fluids
journal, November 2009

Assessment of Artificial Photosynthetic Systems for Integrated Carbon Capture and Conversion
journal, February 2019

Triple-decker: Interfacing atomistic–mesoscopic–continuum flow regimes
journal, March 2009

  • Fedosov, Dmitry A.; Karniadakis, George Em
  • Journal of Computational Physics, Vol. 228, Issue 4
  • DOI: 10.1016/j.jcp.2008.10.024

Fluctuating hydrodynamics and concentration fluctuations in ternary mixtures
journal, April 2013

  • Ortiz de Zárate, José M.; Hita, Jorge Luis; Sengers, Jan V.
  • Comptes Rendus Mécanique, Vol. 341, Issue 4-5
  • DOI: 10.1016/j.crme.2013.01.018

Approximate accelerated stochastic simulation of chemically reacting systems
journal, July 2001

  • Gillespie, Daniel T.
  • The Journal of Chemical Physics, Vol. 115, Issue 4
  • DOI: 10.1063/1.1378322

Optimal prediction and the Mori-Zwanzig representation of irreversible processes
journal, March 2000

  • Chorin, A. J.; Hald, O. H.; Kupferman, R.
  • Proceedings of the National Academy of Sciences, Vol. 97, Issue 7
  • DOI: 10.1073/pnas.97.7.2968

Multicomponent Flow Modeling
book, January 1999

  • Giovangigli, Vincent
  • Modeling and Simulation in Science, Engineering and Technology book series
  • DOI: 10.1007/978-1-4612-1580-6

An efficient hybrid explicit/implicit solvent method for biomolecular simulations
journal, October 2004

  • Lee, Michael S.; Salsbury, Freddie R.; Olson, Mark A.
  • Journal of Computational Chemistry, Vol. 25, Issue 16
  • DOI: 10.1002/jcc.20119

Theory of light scattering by a nonequilibrium binary mixture
journal, August 1990

Thermodynamics of adaptive molecular resolution
journal, November 2016

  • Delgado-Buscalioni, R.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2080
  • DOI: 10.1098/rsta.2016.0152

On the accuracy of finite-volume schemes for fluctuating hydrodynamics
journal, January 2010

  • Donev, Aleksandar; Vanden-Eijnden, Eric; Garcia, Alejandro
  • Communications in Applied Mathematics and Computational Science, Vol. 5, Issue 2
  • DOI: 10.2140/camcos.2010.5.149

A numerical approach to the testing of the fission hypothesis
journal, December 1977

Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and application
journal, September 2016

Bridging fluctuating hydrodynamics and molecular dynamics simulations of fluids
journal, April 2009

  • Voulgarakis, Nikolaos K.; Chu, Jhih-Wei
  • The Journal of Chemical Physics, Vol. 130, Issue 13
  • DOI: 10.1063/1.3106717

Staggered Schemes for Fluctuating Hydrodynamics
journal, January 2012

  • Balboa, Florencio; Bell, John B.; Delgado-Buscalioni, Rafael
  • Multiscale Modeling & Simulation, Vol. 10, Issue 4
  • DOI: 10.1137/120864520

Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?
journal, November 2010

  • Darré, Leonardo; Machado, Matías R.; Dans, Pablo D.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 12
  • DOI: 10.1021/ct100379f

Fluctuating hydrodynamics of reactive liquid mixtures
journal, August 2018

  • Kim, Changho; Nonaka, Andy; Bell, John B.
  • The Journal of Chemical Physics, Vol. 149, Issue 8
  • DOI: 10.1063/1.5043428

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics
journal, January 2015

  • Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4905720

Molecular systems with open boundaries: Theory and simulation
journal, June 2017

Screening properties of four mesoscale smoothed charge models, with application to dissipative particle dynamics
journal, February 2014

  • Warren, Patrick B.; Vlasov, Andrey
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4866375

Continuum simulations of water flow in carbon nanotube membranes
journal, August 2014

Direct simulation Monte Carlo simulation of thermal fluctuations in gases
journal, April 2019

Role of translational entropy in spatially inhomogeneous, coarse-grained models
journal, March 2018

  • Langenberg, Marcel; Jackson, Nicholas E.; de Pablo, Juan J.
  • The Journal of Chemical Physics, Vol. 148, Issue 9
  • DOI: 10.1063/1.5018178

A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time
journal, July 2015

  • Korotkin, Ivan; Karabasov, Sergey; Nerukh, Dmitry
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4923011

Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water Bundles
journal, July 2016

  • Zavadlav, Julija; Marrink, Siewert J.; Praprotnik, Matej
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00536

Perspective on the Martini model
journal, January 2013

  • Marrink, Siewert J.; Tieleman, D. Peter
  • Chemical Society Reviews, Vol. 42, Issue 16
  • DOI: 10.1039/c3cs60093a

Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water
journal, September 2015

  • Agarwal, Animesh; Delle Site, Luigi
  • The Journal of Chemical Physics, Vol. 143, Issue 9
  • DOI: 10.1063/1.4929738

Investigation of the hydration shell of a membrane in an open system molecular dynamics simulation
journal, November 2019

Order and interactions in DNA arrays: Multiscale molecular dynamics simulation
journal, July 2017

Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
journal, May 2008

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids
journal, March 1954

  • Green, Melville S.
  • The Journal of Chemical Physics, Vol. 22, Issue 3
  • DOI: 10.1063/1.1740082

Fluctuating hydrodynamics of multi-species reactive mixtures
journal, June 2015

  • Bhattacharjee, Amit Kumar; Balakrishnan, Kaushik; Garcia, Alejandro L.
  • The Journal of Chemical Physics, Vol. 142, Issue 22
  • DOI: 10.1063/1.4922308

A generalised Landau-Lifshitz fluctuating hydrodynamics model for concurrent simulations of liquids at atomistic and continuum resolution
journal, December 2018

  • Korotkin, I. A.; Karabasov, S. A.
  • The Journal of Chemical Physics, Vol. 149, Issue 24
  • DOI: 10.1063/1.5058804

Perspective: Dissipative particle dynamics
journal, April 2017

  • Español, Pep; Warren, Patrick B.
  • The Journal of Chemical Physics, Vol. 146, Issue 15
  • DOI: 10.1063/1.4979514

Resolving Singular Forces in Cavity Flow: Multiscale Modeling from Atomic to Millimeter Scales
journal, April 2006

Multiscale Modeling of Liquids with Molecular Specificity
journal, September 2006

Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics
journal, June 2016

  • Alekseeva, Uliana; Winkler, Roland G.; Sutmann, Godehard
  • Journal of Computational Physics, Vol. 314
  • DOI: 10.1016/j.jcp.2016.02.065

Concurrent triple-scale simulation of molecular liquids
journal, March 2008

  • Delgado-Buscalioni, Rafael; Kremer, Kurt; Praprotnik, Matej
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2890729

A multi-resolution particle/fluctuating hydrodynamics model for hybrid simulations of liquids based on the two-phase flow analogy
journal, August 2018

  • Hu, J.; Korotkin, I. A.; Karabasov, S. A.
  • The Journal of Chemical Physics, Vol. 149, Issue 8
  • DOI: 10.1063/1.5040962

Systematic hierarchical coarse-graining with the inverse Monte Carlo method
journal, December 2015

  • Lyubartsev, Alexander P.; Naômé, Aymeric; Vercauteren, Daniel P.
  • The Journal of Chemical Physics, Vol. 143, Issue 24
  • DOI: 10.1063/1.4934095

Embedding molecular dynamics within fluctuating hydrodynamics in multiscale simulations of liquids
journal, September 2007

A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions
journal, August 2010

  • Wu, Zhe; Cui, Qiang; Yethiraj, Arun
  • The Journal of Physical Chemistry B, Vol. 114, Issue 32
  • DOI: 10.1021/jp1019763

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
journal, June 2010

Finite Volume Methods for Hyperbolic Problems
book, January 2002

Thermodynamic translational invariance in concurrent multiscale simulations of liquids
journal, July 2016

Buoyancy-driven instabilities of miscible two-layer stratifications in porous media and Hele-Shaw cells
journal, January 2011

From Newton to Navier–Stokes, or how to connect fluid mechanics equations from microscopic to macroscopic scales
journal, September 2018

  • Gallagher, Isabelle
  • Bulletin of the American Mathematical Society, Vol. 56, Issue 1
  • DOI: 10.1090/bull/1650

Perspective: Coarse-grained models for biomolecular systems
journal, September 2013

  • Noid, W. G.
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4818908

Stochastic simulation of reaction-diffusion systems: A fluctuating-hydrodynamics approach
journal, March 2017

  • Kim, Changho; Nonaka, Andy; Bell, John B.
  • The Journal of Chemical Physics, Vol. 146, Issue 12
  • DOI: 10.1063/1.4978775

The relative entropy is fundamental to multiscale and inverse thermodynamic problems
journal, October 2008

  • Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 129, Issue 14
  • DOI: 10.1063/1.2992060

Construction of dissipative particle dynamics models for complex fluids via the Mori–Zwanzig formulation
journal, January 2014

  • Li, Zhen; Bian, Xin; Caswell, Bruce
  • Soft Matter, Vol. 10, Issue 43
  • DOI: 10.1039/C4SM01387E

Coupling different levels of resolution in molecular simulations
journal, March 2010

  • Poblete, Simón; Praprotnik, Matej; Kremer, Kurt
  • The Journal of Chemical Physics, Vol. 132, Issue 11
  • DOI: 10.1063/1.3357982

A thermodynamically consistent non-ideal stochastic hard-sphere fluid
journal, November 2009

  • Donev, Aleksandar; Alder, Berni J.; Garcia, Alejandro L.
  • Journal of Statistical Mechanics: Theory and Experiment, Vol. 2009, Issue 11
  • DOI: 10.1088/1742-5468/2009/11/P11008

Application of the Eckart frame to soft matter: rotation of star polymers under shear flow
journal, January 2017

  • Sablić, Jurij; Delgado-Buscalioni, Rafael; Praprotnik, Matej
  • Soft Matter, Vol. 13, Issue 39
  • DOI: 10.1039/C7SM00616K

Towards open boundary molecular dynamics simulation of ionic liquids
journal, January 2017

  • Krekeler, Christian; Delle Site, Luigi
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 6
  • DOI: 10.1039/C6CP07489H

Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space
journal, January 2017

  • Agarwal, Animesh; Clementi, Cecilia; Delle Site, Luigi
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 20
  • DOI: 10.1039/C7CP01629H

Lattice Boltzmann Method for Fluid Flows
journal, January 1998

Fluctuating hydrodynamics of multispecies nonreactive mixtures
journal, January 2014

  • Balakrishnan, Kaushik; Garcia, Alejandro L.; Donev, Aleksandar
  • Physical Review E, Vol. 89, Issue 1
  • DOI: 10.1103/PhysRevE.89.013017

A general method for numerically simulating the stochastic time evolution of coupled chemical reactions
journal, December 1976

Smoothed particle hydrodynamics (SPH) for free-surface flows: past, present and future
journal, November 2015

Statistical mechanics of nonlinear hydrodynamic fluctuations
journal, July 1983

Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic Descriptions
journal, October 2016

  • Krajniak, Jakub; Pandiyan, Sudharsan; Nies, Eric
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 11
  • DOI: 10.1021/acs.jctc.6b00595

Benchmark of Schemes for Multiscale Molecular Dynamics Simulations
journal, March 2015

  • Goga, N.; Melo, M. N.; Rzepiela, A. J.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct501102b

Multiscale modeling with smoothed dissipative particle dynamics
journal, June 2013

  • Kulkarni, Pandurang M.; Fu, Chia-Chun; Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 138, Issue 23
  • DOI: 10.1063/1.4810754

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
journal, January 2009

Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?: Adaptive QM/MM
journal, April 2017

  • Duster, Adam W.; Wang, Chun-Hung; Garza, Christina M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 5
  • DOI: 10.1002/wcms.1310

Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics
journal, February 2016

  • Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942499

Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics
journal, June 1992

The impact of resolution upon entropy and information in coarse-grained models
journal, December 2015

  • Foley, Thomas T.; Shell, M. Scott; Noid, W. G.
  • The Journal of Chemical Physics, Vol. 143, Issue 24
  • DOI: 10.1063/1.4929836

Density–Nematic Coupling in Isotropic Linear Polymers: Acoustic and Osmotic Birefringence
journal, March 2019

  • Popadić, Aleksandar; Svenšek, Daniel; Podgornik, Rudolf
  • Advanced Theory and Simulations, Vol. 2, Issue 5
  • DOI: 10.1002/adts.201900019

SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids
journal, April 2019

  • Zavadlav, Julija; Marrink, Siewert J.; Praprotnik, Matej
  • Interface Focus, Vol. 9, Issue 3
  • DOI: 10.1098/rsfs.2018.0075

Fluctuating hydrodynamics for multiscale simulation of inhomogeneous fluids: Mapping all-atom molecular dynamics to capillary waves
journal, July 2011

  • Shang, Barry Z.; Voulgarakis, Nikolaos K.; Chu, Jhih-Wei
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3615719

Microscopic derivation of discrete hydrodynamics
journal, December 2009

  • Español, Pep; Anero, Jesús G.; Zúñiga, Ignacio
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3274222

Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir
journal, March 2019

  • Delle Site, Luigi; Krekeler, Christian; Whittaker, John
  • Advanced Theory and Simulations, Vol. 2, Issue 5
  • DOI: 10.1002/adts.201900014

Deciphering the dynamics of star molecules in shear flow
journal, January 2017

  • Sablić, Jurij; Praprotnik, Matej; Delgado-Buscalioni, Rafael
  • Soft Matter, Vol. 13, Issue 29
  • DOI: 10.1039/C7SM00364A

Multiscale coarse graining of liquid-state systems
journal, October 2005

  • Izvekov, Sergei; Voth, Gregory A.
  • The Journal of Chemical Physics, Vol. 123, Issue 13
  • DOI: 10.1063/1.2038787

Combining atomistic and continuum simulations of contact-line motion
journal, February 1999

Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics
journal, December 2015

  • Español, Pep; Donev, Aleksandar
  • The Journal of Chemical Physics, Vol. 143, Issue 23
  • DOI: 10.1063/1.4936775

A particle model of compressible fluids
journal, March 1997

Studies in Molecular Dynamics. I. General Method
journal, August 1959

  • Alder, B. J.; Wainwright, T. E.
  • The Journal of Chemical Physics, Vol. 31, Issue 2
  • DOI: 10.1063/1.1730376

Hybrid continuum-atomistic simulation of singular corner flow
journal, October 2004

  • Nie, Xiaobo; Chen, Shiyi; Robbins, Mark O.
  • Physics of Fluids, Vol. 16, Issue 10
  • DOI: 10.1063/1.1779531

Adaptive Resolution Simulation of a DNA Molecule in Salt Solution
journal, September 2015

  • Zavadlav, Julija; Podgornik, Rudolf; Praprotnik, Matej
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00596

On the interpretation of random forces derived by projection operators
journal, September 1993

  • Espa�ol, Pep; �ttinger, Hans Christian
  • Zeitschrift f�r Physik B Condensed Matter, Vol. 90, Issue 3
  • DOI: 10.1007/BF01433064

Numerical integration of the fluctuating hydrodynamic equations
journal, April 1987

  • Garcia, Alejandro L.; Mansour, M. Malek; Lie, George C.
  • Journal of Statistical Physics, Vol. 47, Issue 1-2
  • DOI: 10.1007/BF01009043

MD Simulations of Viruslike Particles with Supra CG Solvation Affordable to Desktop Computers
journal, September 2017

  • Machado, Matı́as R.; González, Humberto C.; Pantano, Sergio
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00659

Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions
journal, July 2016

  • Kreis, Karsten; Potestio, Raffaello; Kremer, Kurt
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00440

Hydrodynamics from dissipative particle dynamics
journal, August 1995

Noncritical liquid mixtures far from equilibrium: The Rayleigh line
journal, October 1989

Concurrent dual-resolution Monte Carlo simulation of liquid methane
journal, December 2005

  • Abrams, Cameron F.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2136884

Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model
journal, June 2015

  • Scukins, A.; Nerukh, D.; Pavlov, E.
  • The European Physical Journal Special Topics, Vol. 224, Issue 12
  • DOI: 10.1140/epjst/e2015-02409-8

Multiscale simulation of water flow past a C540 fullerene
journal, April 2012

  • Walther, Jens H.; Praprotnik, Matej; Kotsalis, Evangelos M.
  • Journal of Computational Physics, Vol. 231, Issue 7
  • DOI: 10.1016/j.jcp.2011.12.015

Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
journal, September 1997

  • Groot, Robert D.; Warren, Patrick B.
  • The Journal of Chemical Physics, Vol. 107, Issue 11
  • DOI: 10.1063/1.474784

Multiscale modeling and simulation for polymer melt flows between parallel plates
journal, March 2010

Effect of fluid–colloid interactions on the mobility of a thermophoretic microswimmer in non-ideal fluids
journal, January 2015

  • Fedosov, Dmitry A.; Sengupta, Ankush; Gompper, Gerhard
  • Soft Matter, Vol. 11, Issue 33
  • DOI: 10.1039/C5SM01364J

Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
journal, December 2005

  • Praprotnik, Matej; Delle Site, Luigi; Kremer, Kurt
  • The Journal of Chemical Physics, Vol. 123, Issue 22
  • DOI: 10.1063/1.2132286

Dissipative particle dynamics: A useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations
journal, October 2003

Constraints in nonequilibrium thermodynamics: General framework and application to multicomponent diffusion
journal, March 2009

  • Öttinger, Hans Christian
  • The Journal of Chemical Physics, Vol. 130, Issue 11
  • DOI: 10.1063/1.3088847

Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies
journal, November 2018

  • Shadrack Jabes, B.; Delle Site, L.
  • The Journal of Chemical Physics, Vol. 149, Issue 18
  • DOI: 10.1063/1.5054999

Hybrid atomistic–continuum method for the simulation of dense fluid flows
journal, May 2005

  • Werder, Thomas; Walther, Jens H.; Koumoutsakos, Petros
  • Journal of Computational Physics, Vol. 205, Issue 1
  • DOI: 10.1016/j.jcp.2004.11.019

New Approach to Nonequilibrium Processes
journal, July 1955

A Hybrid Particle-Continuum Method for Hydrodynamics of Complex Fluids
journal, January 2010

  • Donev, Aleksandar; Bell, John B.; Garcia, Alejandro L.
  • Multiscale Modeling & Simulation, Vol. 8, Issue 3
  • DOI: 10.1137/090774501

Smoothed dissipative particle dynamics
journal, February 2003

A polarizable coarse-grained water model for coarse-grained proteins simulations
journal, January 2009

Mesoscopic model for solvent dynamics
journal, May 1999

  • Malevanets, Anatoly; Kapral, Raymond
  • The Journal of Chemical Physics, Vol. 110, Issue 17
  • DOI: 10.1063/1.478857

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics
journal, February 2016

  • Erban, Radek
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 472, Issue 2186
  • DOI: 10.1098/rspa.2015.0556

Flux boundary conditions in particle simulations
journal, August 2005

  • Flekkøy, Eirik G.; Delgado-Buscalioni, Rafael; Coveney, Peter V.
  • Physical Review E, Vol. 72, Issue 2
  • DOI: 10.1103/PhysRevE.72.026703

Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces
journal, January 2019

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations
journal, December 2017

  • Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 147, Issue 23
  • DOI: 10.1063/1.5001703

Inertial coupling method for particles in an incompressible fluctuating fluid
journal, February 2014

  • Balboa Usabiaga, Florencio; Delgado-Buscalioni, Rafael; Griffith, Boyce E.
  • Computer Methods in Applied Mechanics and Engineering, Vol. 269
  • DOI: 10.1016/j.cma.2013.10.029

Continuum simulations of water flow past fullerene molecules
journal, June 2015

  • Popadić, A.; Praprotnik, M.; Koumoutsakos, P.
  • The European Physical Journal Special Topics, Vol. 224, Issue 12
  • DOI: 10.1140/epjst/e2015-02414-y

Bayesian selection for coarse-grained models of liquid water
journal, January 2019

  • Zavadlav, Julija; Arampatzis, Georgios; Koumoutsakos, Petros
  • Scientific Reports, Vol. 9, Issue 1
  • DOI: 10.1038/s41598-018-37471-0

The chemical Langevin equation
journal, July 2000

  • Gillespie, Daniel T.
  • The Journal of Chemical Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.481811

Hydrodynamic Correlation Functions for Binary Mixtures
journal, January 1971

  • Cohen, Claude; Sutherland, J. W. H.; Deutch, J. M.
  • Physics and Chemistry of Liquids, Vol. 2, Issue 4
  • DOI: 10.1080/00319107108083815

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: Application to liquid water
journal, December 2009

  • Delgado-Buscalioni, Rafael; Kremer, Kurt; Praprotnik, Matej
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3272265

Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants
journal, June 2003

  • Groot, R. D.
  • The Journal of Chemical Physics, Vol. 118, Issue 24
  • DOI: 10.1063/1.1574800

Smoothed particle hydrodynamics: theory and application to non-spherical stars
journal, December 1977

  • Gingold, R. A.; Monaghan, J. J.
  • Monthly Notices of the Royal Astronomical Society, Vol. 181, Issue 3
  • DOI: 10.1093/mnras/181.3.375

Adaptive resolution molecular dynamics technique: Down to the essential
journal, July 2018

  • Krekeler, Christian; Agarwal, Animesh; Junghans, Christoph
  • The Journal of Chemical Physics, Vol. 149, Issue 2
  • DOI: 10.1063/1.5031206

Statistical Mechanics of Dissipative Particle Dynamics
journal, May 1995

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

Molecular dynamics–continuum hybrid computations: A tool for studying complex fluid flows
journal, December 1995

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

Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
journal, April 2012

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

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