A hybrid molecular continuum method using point wise coupling

被引:58
作者
Asproulis, Nikolaos [1 ]
Kalweit, Marco [1 ]
Drikakis, Dimitris [1 ]
机构
[1] Cranfield Univ, Fluid Mech & Computat Sci Grp, Cranfield MK43 0AL, Beds, England
关键词
Hybrid atomistic-continuum methods; Multiscale modelling; Slip boundary condition; Nanofluidics; Molecular dynamics; Point wise coupling; Molecular roughness; CHARACTERISTICS-BASED SCHEMES; ARTIFICIAL COMPRESSIBILITY; MULTISPECIES FLOWS; VARIABLE-DENSITY; PATCH DYNAMICS; POLYMER MELTS; PARTICLE; SIMULATIONS; ROUGHNESS; MICRO;
D O I
10.1016/j.advengsoft.2010.10.010
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
Over the past decade, advances in micro and nanofluidics, have influenced a range of areas spanning from chemistry to semiconductor design. The phenomena observed at micro- and nano-scales are characterised by their inherent multiscale nature. Accurate numerical modelling of these phenomena is the cornerstone to enhance the applicability of micro and nanofluidics in the industrial environment. In this paper a novel multiscale approach, in the hybrid continuum-molecular framework, is presented. In this approach molecular models are employed as refinement for calculating data required by the continuum solver. The method has been applied to a number of test cases including Couette flows with slip boundary conditions, Couette flows with roughness and Poiseuille flows of polymeric fluids. (C) 2010 Civil-Comp Ltd and Elsevier Ltd. All rights reserved.
引用
收藏
页码:85 / 92
页数:8
相关论文
共 66 条
[1]  
Allen M. P., 2017, COMPUTER SIMULATION
[2]  
[Anonymous], 2006, PHYS REV LETT
[3]   Surface Roughness Effects in Micro and Nanofluidic Devices [J].
Asproulis, Nikolaos ;
Drikakis, Dimitris .
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2010, 7 (09) :1825-1830
[4]   Boundary slip dependency on surface stiffness [J].
Asproulis, Nikolaos ;
Drikakis, Dimitris .
PHYSICAL REVIEW E, 2010, 81 (06)
[5]   Mesoscale flow and heat transfer modelling and its application to liquid and gas flows [J].
Asproulis, Nikolaos ;
Kalweit, Marco ;
Shapiro, Evgeniy ;
Drikakis, Dimitris .
JOURNAL OF NANOPHOTONICS, 2009, 3
[6]   Nanoscale Materials Modelling Using Neural Networks [J].
Asproulis, Nikolaos ;
Drikakis, Dimitris .
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2009, 6 (03) :514-518
[7]  
Bimalendu N., 2002, Fundamentals of Classical and Statistical Thermodynamics
[8]   Hybrid molecular-continuum fluid dynamics [J].
Delgado-Buscalioni, R ;
Coveney, PV .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2004, 362 (1821) :1639-1654
[9]   Continuum-particle hybrid coupling for mass, momentum, and energy transfers in unsteady fluid flow [J].
Delgado-Buscalioni, R ;
Coveney, PV .
PHYSICAL REVIEW E, 2003, 67 (04) :13-467041
[10]   USHER: An algorithm for particle insertion in dense fluids [J].
Delgado-Buscalioni, R ;
Coveney, PV .
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (02) :978-987