The effect of hydrodynamic interactions on nanoparticle diffusion in polymer solutions: a multiparticle collision dynamics study

Soft Matter ◽  
2017 ◽  
Vol 13 (45) ◽  
pp. 8625-8635 ◽  
Author(s):  
Anpu Chen ◽  
Nanrong Zhao ◽  
Zhonghuai Hou
Keyword(s):  
Molecular Dynamics ◽  
Polymer Solutions ◽  
Md Simulations ◽  
Simulation Method ◽  
Hydrodynamic Interactions ◽  
Collision Dynamics ◽  
Mesoscale Simulation ◽  
Multiparticle Collision Dynamics ◽  
Nanoparticle Diffusion

The diffusion of nanoparticles (NPs) in polymer solutions is studied by a combination of a mesoscale simulation method, multiparticle collision dynamics (MPCD), and molecular dynamics (MD) simulations.

scholarly journals Solvent-induced depletion interactions in multiparticle collision dynamic simulations

2019 ◽  
Vol 30 (10) ◽  
pp. 1941008 ◽  
Author(s):  
Martin Wagner ◽  
Marisol Ripoll
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Coarse Grained ◽  
Simulation Methods ◽  
Mesoscale Simulation ◽  
Dynamic Simulations ◽  
Collision Dynamic ◽  
Versatile Tool ◽  
Depletion Interactions

Molecular-dynamics-coupled multiparticle collision dynamic (MPC-MD) simulations have emerged to be an efficient and versatile tool in the description of mesoscale colloidal dynamics. However, the compressibility of the coarse-grained fluid leads to this method being prone to spurious depletion interactions that may dominate the colloidal dynamics. In this paper, we review the existing methodology to deal with these interactions, establish and report depletion measurements, and present a method to avoid artificial depletion in mesoscale simulation methods.

scholarly journals Hydrodynamic interactions between solutes in multiparticle collision dynamics

2018 ◽  
Vol 98 (5) ◽  
Author(s):  
Vincent Dahirel ◽  
Xudong Zhao ◽  
Baptiste Couet ◽  
Guillaume Batôt ◽  
Marie Jardat
Keyword(s):  
Hydrodynamic Interactions ◽  
Collision Dynamics ◽  
Multiparticle Collision Dynamics

scholarly journals Molecular Dynamics for Fluid Mechanics in Arbitrary Geometries

2008 ◽  
Author(s):  
Graham B. Macpherson ◽  
Jason M. Reese
Keyword(s):  
Molecular Dynamics ◽  
Fluid Mechanics ◽  
Md Simulations ◽  
Simulation Method ◽  
Nanoscale Systems ◽  
Cfd Models ◽  
Arbitrary Geometries ◽  
Computational Fluid Dynamics Cfd ◽  
Polyhedral Cells ◽  
Physical Phenomena

Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems. A simulation method which hybridises molecular dynamics (MD) and continuum computational fluid dynamics (CFD) models is able to accurately represent the relevant physical phenomena and be computationally tractable. An MD code has been written to perform MD simulations in systems where the geometry is described by a mesh of unstructured arbitrary polyhedral cells that have been spatially decomposed into irregular portions for parallel processing. The MD code that has been developed may be used for simulations on its own, or may serve as the MD component of a hybrid method. The code has been implemented using OpenFOAM, an open source C++ CFD toolbox (www.openfoam.org). The requirements for two key enabling components are described. 1) Parallel generation of initial configurations of molecules in arbitrary geometries. 2) Calculation of intermolecular pair forces, including between molecules that lie on mesh portions assigned to different, and possibly non-neighbouring processors. A case study of flow in a realistic nanoscale mixing channel, where the geometry is drawn and meshed in engineering CAD tools is simulated to demonstrate the capabilities of the code.

Molecular Dynamics Simulations Based on Plastic Crystal Model with Introducing United Atom Scheme Demonstrated for Zr2Ni Metallic Glass

2012 ◽  
Vol 706-709 ◽  
pp. 1337-1342
Author(s):  
Akira Takeuchi ◽  
Akihisa Inoue
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Simulation Method ◽  
Embedded Atom Method ◽  
Plastic Crystal ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Molecular dynamics (MD) simulations were performed for a Zr2Ni alloy by referring to crystallographic features of a metastable Zr2Ni phase. Simulation method was identical to our previous studies named plastic crystal model (PCM), which includes crystallographic operations for an intermetallic compound in terms of the random rotations of hypothetical clusters around their center of gravity and subsequent annealing at a low temperature. On the basis of MD-PCM, the present study considers an additional refinement named united atom scheme (UAS) on the motions of atoms in the hypothetical clusters. In MD-PCM-UAS, Dreiding potential was assigned for atomic bonds in a cluster whereas Generalized Embedded Atom Method potential for the other atomic pairs. The simulation results by MD-PCM-UAS yield a liquid-like structure. However, annealing did not cause subsequent structural relaxation, which differs from the results by MD-PCM and conventional MD simulations. Further simulations based on MD-PCM-UAS were performed for a nanostructure comprising clusters and glue atoms, leading to the best fit with the experimental data.

scholarly journals Preference Parameters for the Calculation of Thermal Conductivity by Multiparticle Collision Dynamics

Entropy ◽  
2021 ◽  
Vol 23 (10) ◽  
pp. 1325
Author(s):  
Ruijin Wang ◽  
Zhen Zhang ◽  
Long Li ◽  
Zefei Zhu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Liquid Argon ◽  
Coarse Grained ◽  
Collision Dynamics ◽  
Small Systems ◽  
Multiparticle Collision Dynamics ◽  
Calculation Results ◽  
Selection Of

Calculation of the thermal conductivity of nanofluids by molecular dynamics (MD) is very common. Regrettably, general MD can only be employed to simulate small systems due to the huge computation workload. Instead, the computation workload can be considerably reduced due to the coarse-grained fluid when multiparticle collision dynamics (MPCD) is employed. Hence, such a method can be utilized to simulate a larger system. However, the selection of relevant parameters of MPCD noticeably influences the calculation results. To this end, parameterization investigations for various bin sizes, number densities, time-steps, rotation angles and temperatures are carried out, and the influence of these parameters on the calculation of thermal conductivity are analyzed. Finally, the calculations of thermal conductivity for liquid argon, water and Cu-water nanofluid are performed, and the errors compared to the theoretical values are 3.4%, 1.5% and 1.2%, respectively. This proves that the method proposed in the present work for calculating the thermal conductivity of nanofluids is applicable.

Efficient Treatment of Fixed and Induced Dipolar Interactions

2000 ◽  
Vol 653 ◽  
Author(s):  
Celeste Sagui ◽  
Thoma Darden
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Lagrangian Formalism ◽  
Dipolar Interactions ◽  
Time Step ◽  
Efficient Treatment ◽  
Particle Mesh Ewald ◽  
Fixed Charges ◽  
Self Consistency ◽  
Induced Dipoles

AbstractFixed and induced point dipoles have been implemented in the Ewald and Particle-Mesh Ewald (PME) formalisms. During molecular dynamics (MD) the induced dipoles can be propagated along with the atomic positions either by interation to self-consistency at each time step, or by a Car-Parrinello (CP) technique using an extended Lagrangian formalism. The use of PME for electrostatics of fixed charges and induced dipoles together with a CP treatment of dipole propagation in MD simulations leads to a cost overhead of only 33% above that of MD simulations using standard PME with fixed charges, allowing the study of polarizability in largemacromolecular systems.

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