Zobrazeno 1 - 10
of 11
pro vyhledávání: '"E. M. Kotsalis"'
Publikováno v:
Journal of Computational Physics. 231:2677-2681
We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ffb2c4742375efbfeead9223b8cb36d4
https://doi.org/10.1016/j.jcp.2011.12.015
https://doi.org/10.1016/j.jcp.2011.12.015
Publikováno v:
Computers & Mathematics with Applications. 59(7):2370-2373
We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c1d51a67a55812d6dc131924dfb2d86
Autor:
Petros Koumoutsakos, Jens Honore Walther, E. M. Kotsalis, Simone E. Hieber, Ivo F. Sbalzarini, Michael Bergdorf
Publikováno v:
Technical University of Denmark Orbit
This paper presents a highly efficient parallel particle-mesh (PPM) library, based on a unifying particle formulation for the simulation of continuous systems. In this formulation, the grid-free character of particle methods is relaxed by the introdu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae2454757b55ca2813155de833351d01
https://doi.org/10.1016/j.jcp.2005.11.017
https://doi.org/10.1016/j.jcp.2005.11.017
Publikováno v:
International Journal of Multiphase Flow. 30:995-1010
We present nonequilibrium molecular dynamics simulations of the flow of liquid–vapour water mixtures and mixtures of water and nitrogen inside carbon nanotubes. A new adaptive forcing scheme is proposed to impose a mean flow through the system. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4dd51b81401ef4c19a17a1f5abc8f7c
https://doi.org/10.1016/j.ijmultiphaseflow.2004.03.009
https://doi.org/10.1016/j.ijmultiphaseflow.2004.03.009
Autor:
E. M. Kotsalis, Petros Koumoutsakos, Timur Halicioglu, Richard L. Jaffe, T. Werder, Jens Honore Walther
Publikováno v:
Carbon. 42:1185-1194
We perform molecular dynamics (MD) simulations to study the hydrophobic–hydrophilic behavior of pairs of C 60 fullerene molecules and single wall carbon nanotubes in water. The interaction potentials involve a fully atomistic description of the ful
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43c911830bc6ae317b19e3f3a3b773ac
https://doi.org/10.1016/j.carbon.2003.12.071
https://doi.org/10.1016/j.carbon.2003.12.071
Publikováno v:
Kotsalis, E M, Walther, J H, Kaxiras, E & Koumoutsakos, P 2009, ' Control algorithm for multiscale flow simulations of water ', Physical Review E, vol. 79, no. 4, pp. 045701 . https://doi.org/10.1103/PhysRevE.79.045701
We present a multiscale algorithm to couple atomistic water models with continuum incompressible flow simulations via a Schwarz domain decomposition approach. The coupling introduces an inhomogeneity in the description of the atomistic domain and pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76b19757866e2a37496f8ce4d6a89975
https://orbit.dtu.dk/en/publications/97c935ce-422e-4ff0-aa8f-36bcc1a0c34d
https://orbit.dtu.dk/en/publications/97c935ce-422e-4ff0-aa8f-36bcc1a0c34d
Autor:
E. M. Kotsalis, Petros Koumoutsakos
Publikováno v:
Computational Science – ICCS 2008 ISBN: 9783540693864
ICCS (2)
ResearcherID
ICCS (2)
ResearcherID
We present multiscale simulations of liquid water using a novel control algorithm to couple non-periodic molecular dynamics (MD) and continuum descriptions in the context of a Schwarz alternating method. In the present multiscale approach the non-per
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c77b6e16cc9a5c3c43f479e33471f94
https://doi.org/10.1007/978-3-540-69387-1_26
https://doi.org/10.1007/978-3-540-69387-1_26
We propose a hybrid model, coupling Lattice Boltzmann and Molecular Dynamics models, for the simulation of dense fluids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The MD and LB formulations com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c160d1ef500987c49947494e9721533
Autor:
Simone E. Hieber, E. M. Kotsalis, Philippe Chatelain, Michael Bergdorf, Petros Koumoutsakos, B. Polasek, Ivo F. Sbalzarini, Jens Honore Walther
Publikováno v:
Euro-Par 2006 Parallel Processing ISBN: 9783540377832
Euro-Par
Euro-Par
We present a software framework for the transparent and portable parallelization of simulations using particle-mesh methods. Particles are used to transport physical properties and a mesh is required in order to reinitialize the distorted particle lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54ae1c42bddbe63ff0c59f699380aa9a
https://doi.org/10.1007/11823285_76
https://doi.org/10.1007/11823285_76
Publikováno v:
Multiscale Modelling and Simulation ISBN: 9783540211808
We conduct simulations of water flowing inside carbon nanotubes using non-equilibrium molecular dynamics simulations. A new adaptive forcing scheme is proposed to enforce a mean center of mass velocity. This scheme is compared to the non-adaptive, co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::653762edcfdcb02e31c7787d14fe9541
https://doi.org/10.1007/978-3-642-18756-8_16
https://doi.org/10.1007/978-3-642-18756-8_16