TOWARD MULTISCALE MODELING OF WAVE PROPAGATION IN ARTERIES

In this study, we apply a novel numerical technique for modeling the propagation of mechanical wave in the human arteries using the multiscale method. We define a particle region characterized by molecular dynamics (MD) method which is surrounded by a continuous region characterized by a finite element (FE) method. The interface between the two models are defined so as to minimize spurious reflections at the interface. This is a preliminary work for the modeling of the mechanical stability of atherosclerosis plaques using multiscale method. The model offered has extensive application in cell mechanics.

Download Full-text

A Space-Time Multiscale Method for Molecular Dynamics Simulations of Biomolecules

International Journal for Multiscale Computational Engineering ◽

10.1615/intjmultcompeng.v4.i5-6.120 ◽

2006 ◽

Vol 4 (5-6) ◽

pp. 791-802 ◽

Cited By ~ 3

Author(s):

Aiqin Li ◽

Haim Waisman ◽

Jacob Fish, Professor,

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Space Time ◽

Multiscale Method ◽

Dynamics Simulations

Download Full-text

Thermo-mechanical stability and strength of peptide nanostructures from molecular dynamics: self-assembled cyclic peptide nanotubes

Nanotechnology ◽

10.1088/0957-4484/21/11/115703 ◽

2010 ◽

Vol 21 (11) ◽

pp. 115703 ◽

Cited By ~ 8

Author(s):

Jennifer A Carvajal Diaz ◽

Tahir Çağin

Keyword(s):

Molecular Dynamics ◽

Cyclic Peptide ◽

Mechanical Stability ◽

Peptide Nanotubes ◽

Self Assembled ◽

Cyclic Peptide Nanotubes

Download Full-text

A combined molecular dynamics and finite element method technique applied to laser induced pressure wave propagation

Computer Physics Communications ◽

10.1016/s0010-4655(98)00175-1 ◽

1999 ◽

Vol 118 (1) ◽

pp. 11-16 ◽

Cited By ~ 51

Author(s):

Julia A. Smirnova ◽

Leonid V. Zhigilei ◽

Barbara J. Garrison

Keyword(s):

Finite Element Method ◽

Molecular Dynamics ◽

Finite Element ◽

Wave Propagation ◽

Pressure Wave ◽

Element Method

Download Full-text

Multiscale Modeling of CNT Composites using Molecular Dynamics and the Boundary Element Method

Nanotube Superfiber Materials ◽

10.1016/b978-1-4557-7863-8.00020-7 ◽

2014 ◽

pp. 569-594

Author(s):

Y.J. Liu ◽

D. Qian ◽

P. He ◽

N. Nishimura

Keyword(s):

Molecular Dynamics ◽

Boundary Element Method ◽

Boundary Element ◽

Multiscale Modeling ◽

Element Method

Download Full-text

Ultrafast four-dimensional imaging of cardiac mechanical wave propagation with sparse optoacoustic sensing

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.2103979118 ◽

2021 ◽

Vol 118 (45) ◽

pp. e2103979118

Author(s):

Çağla Özsoy ◽

Ali Özbek ◽

Michael Reiss ◽

Xosé Luís Deán-Ben ◽

Daniel Razansky

Keyword(s):

Wave Propagation ◽

Cardiac Arrhythmias ◽

Therapeutic Interventions ◽

Model Organisms ◽

Cardiac Mapping ◽

Mechanical Wave ◽

Heart Motion ◽

Life Threatening ◽

Phase Singularities ◽

Small Model

Propagation of electromechanical waves in excitable heart muscles follows complex spatiotemporal patterns holding the key to understanding life-threatening arrhythmias and other cardiac conditions. Accurate volumetric mapping of cardiac wave propagation is currently hampered by fast heart motion, particularly in small model organisms. Here we demonstrate that ultrafast four-dimensional imaging of cardiac mechanical wave propagation in entire beating murine heart can be accomplished by sparse optoacoustic sensing with high contrast, ∼115-µm spatial and submillisecond temporal resolution. We extract accurate dispersion and phase velocity maps of the cardiac waves and reveal vortex-like patterns associated with mechanical phase singularities that occur during arrhythmic events induced via burst ventricular electric stimulation. The newly introduced cardiac mapping approach is a bold step toward deciphering the complex mechanisms underlying cardiac arrhythmias and enabling precise therapeutic interventions.

Download Full-text

Multiscale modeling of nano-SiO2 deposited on jute fibers via macroscopic evaluations and the interfacial interaction by molecular dynamics simulation

Composites Science and Technology ◽

10.1016/j.compscitech.2019.107987 ◽

2020 ◽

Vol 188 ◽

pp. 107987

Author(s):

Xuan Liu ◽

Yihua Cui ◽

Stephen K.L. Lee ◽

Miao Zhang ◽

Wenjun Nie

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Multiscale Modeling ◽

Interfacial Interaction ◽

Dynamics Simulation ◽

Nano Sio2 ◽

Jute Fibers

Download Full-text

A MULTI-SCALE NONEQUILIBRIUM MOLECULAR DYNAMICS ALGORITHM AND ITS APPLICATIONS

International Journal of Applied Mechanics ◽

10.1142/s1758825109000289 ◽

2009 ◽

Vol 01 (03) ◽

pp. 405-420 ◽

Cited By ~ 2

Author(s):

NI SHENG ◽

SHAOFAN LI

Keyword(s):

Molecular Dynamics ◽

Local Equilibrium ◽

Random Force ◽

Coarse Grained ◽

Nonequilibrium Molecular Dynamics ◽

Fine Scale ◽

Coarse Scale ◽

Fe Method ◽

Time Step ◽

Multi Scale

In this paper, we introduce a multi-scale nonequilibrium molecular dynamics (MS-NEMD) model that is capable of simulating nano-scale thermal–mechanical interactions. Recent simulation results using the MS-NEMD model are presented. The MS-NEMD simulation generalises the nonequilibrium molecular dynamics (NEMD) simulation to the setting of concurrent multi-scale simulation. This multi-scale framework is based on a novel concept of multi-scale canonical ensemble. Under this concept, each coarse scale finite element (FE) node acts as a thermostat, while the atoms associated with each node are assumed to be in a local equilibrium state within one coarse scale time step. The coarse scale mean field is solved by the FE method based on a coarse-grained thermodynamics model; whereas in the fine scale the NEMD simulation is driven by the random force that is regulated by the inhomogeneous continuum filed through a distributed Nośe–Hoover thermostat network. It is shown that the fine scale distribution function is canonical in the sense that it obeys a drifted local Boltzmann distribution.

Download Full-text