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Title: Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces

Abstract

We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1];  [2]
  1. CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
  2. Division of Applied Mathematics, Brown University, Providence, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1491909
Grant/Contract Number:  
SC0019453
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Soft Matter
Additional Journal Information:
Journal Name: Soft Matter Journal Volume: 15 Journal Issue: 8; Journal ID: ISSN 1744-683X
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wang, Yuying, Li, Zhen, Xu, Junbo, Yang, Chao, and Karniadakis, George Em. Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces. United Kingdom: N. p., 2019. Web. doi:10.1039/C8SM02170H.
Wang, Yuying, Li, Zhen, Xu, Junbo, Yang, Chao, & Karniadakis, George Em. Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces. United Kingdom. doi:10.1039/C8SM02170H.
Wang, Yuying, Li, Zhen, Xu, Junbo, Yang, Chao, and Karniadakis, George Em. Wed . "Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces". United Kingdom. doi:10.1039/C8SM02170H.
@article{osti_1491909,
title = {Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces},
author = {Wang, Yuying and Li, Zhen and Xu, Junbo and Yang, Chao and Karniadakis, George Em},
abstractNote = {We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics.},
doi = {10.1039/C8SM02170H},
journal = {Soft Matter},
number = 8,
volume = 15,
place = {United Kingdom},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8SM02170H

Citation Metrics:
Cited by: 2 works
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Works referenced in this record:

Stretching of Grafted Polymer Layers
journal, September 1990


Theory of the grafted polymer brush
journal, August 1988

  • Milner, S. T.; Witten, T. A.; Cates, M. E.
  • Macromolecules, Vol. 21, Issue 8
  • DOI: 10.1021/ma00186a051

Energy-conserving dissipative particle dynamics with temperature-dependent properties
journal, May 2014


A dissipative particle dynamics method for arbitrarily complex geometries
journal, February 2018


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

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Structure and Response to Flow of the Glycocalyx Layer
journal, January 2014

  • Cruz-Chu, Eduardo R.; Malafeev, Alexander; Pajarskas, Tautrimas
  • Biophysical Journal, Vol. 106, Issue 1
  • DOI: 10.1016/j.bpj.2013.09.060

Fluctuating hydrodynamics in periodic domains and heterogeneous adjacent multidomains: Thermal equilibrium
journal, November 2015


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

Tethered chains in poor solvent conditions: An experimental study involving Langmuir diblock copolymer monolayers
journal, February 1999

  • Kent, M. S.; Majewski, J.; Smith, G. S.
  • The Journal of Chemical Physics, Vol. 110, Issue 7
  • DOI: 10.1063/1.478223

Oligosaccharide model of the vascular endothelial glycocalyx in physiological flow
journal, January 2018

  • Pikoula, Maria; Tessier, Matthew B.; Woods, Robert J.
  • Microfluidics and Nanofluidics, Vol. 22, Issue 2
  • DOI: 10.1007/s10404-018-2037-5

Thermal conductivity, shear viscosity and specific heat of rigid water models
journal, July 2012


The shear viscosity of rigid water models
journal, March 2010

  • González, Miguel Angel; Abascal, José L. F.
  • The Journal of Chemical Physics, Vol. 132, Issue 9
  • DOI: 10.1063/1.3330544

The endothelial surface layer
journal, April 2000

  • Pries, A. R.; Secomb, T. W.; Gaehtgens, P.
  • Pflügers Archiv - European Journal of Physiology, Vol. 440, Issue 5
  • DOI: 10.1007/s004240000307

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
journal, April 1998

  • MacKerell, A. D.; Bashford, D.; Bellott, M.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 18
  • DOI: 10.1021/jp973084f

Drug delivery and nanoparticles: Applications and hazards
journal, June 2008


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

Formation of more stable hydrophilic surfaces of PDMS by plasma and chemical treatments
journal, April 2006


Mechanotransduction and flow across the endothelial glycocalyx
journal, June 2003

  • Weinbaum, S.; Zhang, X.; Han, Y.
  • Proceedings of the National Academy of Sciences, Vol. 100, Issue 13
  • DOI: 10.1073/pnas.1332808100

Static and dynamic properties of dissipative particle dynamics
journal, August 1997


Nonlinear Response of Grafted Semiflexible Polymers in Shear Flow
journal, May 2009

  • Kim, Yong Woon; Lobaskin, V.; Gutsche, C.
  • Macromolecules, Vol. 42, Issue 10
  • DOI: 10.1021/ma900184e

Surface graft polymerization of SU-8 for bio-MEMS applications
journal, June 2007

  • Wang, Yuli; Pai, Jeng-Hao; Lai, Hsuan-Hong
  • Journal of Micromechanics and Microengineering, Vol. 17, Issue 7
  • DOI: 10.1088/0960-1317/17/7/020

Blood Flow and Cell-Free Layer in Microvessels: Blood Flow and Cell-Free Layer in Microvessels
journal, November 2010


Counterion condensation and fluctuation-induced attraction
journal, October 2002


Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems
journal, July 2015

  • Li, Zhen; Yazdani, Alireza; Tartakovsky, Alexandre
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4923254

A Role for the Endothelial Glycocalyx in Regulating Microvascular Permeability in Diabetes Mellitus
journal, August 2007

  • Perrin, Rachel M.; Harper, Steven J.; Bates, David O.
  • Cell Biochemistry and Biophysics, Vol. 49, Issue 2
  • DOI: 10.1007/s12013-007-0041-6

PDMS grafting of mesoporous γ-alumina membranes for nanofiltration of organic solvents
journal, November 2014


Large-scale molecular dynamics simulation of flow under complex structure of endothelial glycocalyx
journal, September 2018


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

The endothelial glycocalyx: a review of the vascular barrier
journal, April 2014


Nanoparticle Delivery of Cancer Drugs
journal, February 2012


The Structure and Function of the Endothelial Glycocalyx Layer
journal, August 2007


Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers
journal, September 2015


The shear viscosities of common water models by non-equilibrium molecular dynamics simulations
journal, June 2010


Effect of grafting on microstructure, composition and surface and transport properties of ceramic membranes for osmotic evaporation
journal, August 2011

  • Vargas-Garcia, A.; Torrestiana-Sanchez, B.; Garcia-Borquez, A.
  • Separation and Purification Technology, Vol. 80, Issue 3
  • DOI: 10.1016/j.seppur.2011.05.030

Predicting the morphology of sickle red blood cells using coarse-grained models of intracellular aligned hemoglobin polymers
journal, January 2012


Coupling lattice Boltzmann and molecular dynamics models for dense fluids
journal, April 2007


Brushes of semiflexible polymers in equilibrium and under flow in a super-hydrophobic regime
journal, January 2015


Resistance to blood flow in microvessels in vivo.
journal, November 1994


Shear-induced permeability changes in a polymer grafted silica membrane
journal, November 2000


Simulation and modelling of slip flow over surfaces grafted with polymer brushes and glycocalyx fibres
journal, September 2012

  • Deng, Mingge; Li, Xuejin; Liang, Haojun
  • Journal of Fluid Mechanics, Vol. 711
  • DOI: 10.1017/jfm.2012.387

The endothelial glycocalyx: composition, functions, and visualization
journal, January 2007

  • Reitsma, Sietze; Slaaf, Dick W.; Vink, Hans
  • Pflügers Archiv - European Journal of Physiology, Vol. 454, Issue 3
  • DOI: 10.1007/s00424-007-0212-8

A calculation of the viscous force exerted by a flowing fluid on a dense swarm of particles
journal, December 1949

  • Brinkman, H. C.
  • Flow, Turbulence and Combustion, Vol. 1, Issue 1
  • DOI: 10.1007/BF02120313

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

Solvent permeation behavior of PDMS grafted γ-alumina membranes
journal, December 2015


50th Anniversary Perspective : Polymer Brushes: Novel Surfaces for Future Materials
journal, May 2017


Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows
journal, June 2018


Development of a PDMS-grafted alumina membrane and its evaluation as solvent resistant nanofiltration membrane
journal, August 2014


Liposomal drug delivery systems: From concept to clinical applications
journal, January 2013


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

Multi-resolution flow simulations by smoothed particle hydrodynamics via domain decomposition
journal, September 2015


VMD: Visual molecular dynamics
journal, February 1996


An Optimization-based Atomistic-to-Continuum Coupling Method
journal, January 2014

  • Olson, Derek; Bochev, Pavel B.; Luskin, Mitchell
  • SIAM Journal on Numerical Analysis, Vol. 52, Issue 4
  • DOI: 10.1137/13091734X