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Mesoscopic Simulations of Polyelectrolyte Electrophoresis in Nanochannels [chapter]

Jens Smiatek, Friederike Schmid
2011 High Performance Computing in Science and Engineering '10  
The effects of electroosmotic flow and slippage combined with polyelectrolyte electrophoresis are investigated in detail, taking full account of hydrodynamic and electrostatic interactions.  ...  We present the results of mesoscopic dissipative particle dynamics (DPD) simulations of coupled electrohydrodynamic phenomena on the micro-and nanoscale.  ...  Furthermore we thank the HLRS in Stuttgart for computing time and the Volkswagen Stiftung for funding.  ... 
doi:10.1007/978-3-642-15748-6_5 fatcat:pxok62ixqbgpxbkwqj26hhfthi

Mesoscopic simulations of polyelectrolyte electrophoresis in nanochannels [article]

Jens Smiatek, Friederike Schmid
2010 arXiv   pre-print
The effects of electroosmotic flow and slippage combined with polyelectrolyte electrophoresis are investigated in detail, taking full account of hydrodynamic and electrostatic interactions.  ...  We present the results of mesoscopic dissipative particle dynamics (DPD) simulations of coupled electrohydrodynamic phenomena on the micro- and nanoscale.  ...  Furthermore we thank the HLRS in Stuttgart for computing time and the Volkswagen Stiftung for funding.  ... 
arXiv:1007.3585v1 fatcat:bnq72tykr5asvopzz4yiy4xsgm

Mesoscopic Simulation Methods for Studying Flow and Transport in Electric Fields in Micro- and Nanochannels [chapter]

Jens Smiatek, Friederike Schmi
2012 Advances in Microfluidics  
The essence of mesoscopic simulation methods is to combine a significant reduction of degrees of freedom with an artificial dynamical model that reproduces the main dynamical features on long time scales  ...  Flows in micro-and nanochannels are characterized by low Reynolds numbers.  ...  Then we will present a selection of simulation methods for studying electrokinetic phenomena. 107 Mesoscopic Simulation Methods for Studying Flow and Transport in Electric Fields in Micro-and Nanochannels  ... 
doi:10.5772/35773 fatcat:xrddrb5k6zbnfblo4w3jaf3y6e

Simulation of DNA electrophoresis in systems of large number of solvent particles by coarse-grained hybrid molecular dynamics approach

Rong Wang, Jian-Sheng Wang, Gui-Rong Liu, Jongyoon Han, Yu-Zong Chen
2009 Journal of Computational Chemistry  
CGH-MD was further applied to the simulation of DNA electrophoresis in a polymer solution and in a well-studied nanofluidic device.  ...  Simulation of DNA electrophoresis facilitates the design of DNA separation devices.  ...  Yang for their useful discussion of the numerical method.  ... 
doi:10.1002/jcc.21081 pmid:18773412 fatcat:gdtnj7jlindxfjdgloaeha62yi

Electrokinetics: insights from simulation on the microscopic scale

Benjamin Rotenberg, Ignacio Pagonabarraga
2013 Molecular Physics  
We highlight the insights that molecular studies have brought on the nature of interfacial charges and their implications for kinetic phenomena in confined fluids and also discuss advances in a number  ...  We discuss the complementary simulation methodologies that have been developed either to focus on the molecular aspects of electrokinetics or on their effective properties on larger scales, as well as  ...  We first discuss mesoscopic simulations.  ... 
doi:10.1080/00268976.2013.791731 fatcat:hovkxppztrc7xkzj3mlcbyk44u

A scalable multiphysics algorithm for massively parallel direct numerical simulations of electrophoretic motion

Dominik Bartuschat, Ulrich Rüde
2018 Journal of Computational Science  
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows.  ...  This multiphysics algorithm employs an Eulerian description of fluid and ions, combined with a Lagrangian representation of moving charged particles.  ...  The mesoscale dissipative particle dynamics method is applied in [39] to simulate electrophoresis of a polyelectrolyte in a nanochannel.  ... 
doi:10.1016/j.jocs.2018.05.011 fatcat:5bc3jsue3fdydmvntil2aysxha

Modulating Electro-osmotic Flow with Polymer Coatings

Owen Hickey, Université D'Ottawa / University Of Ottawa, Université D'Ottawa / University Of Ottawa
2012
The last section presents results which show how hydrodynamic interactions in charged polymer systems can be modeled mesoscopically without the use of explicit charges by forcing a slip between monomers  ...  This model is validated by simulating some surprising predictions made in the literature such as an object with no n [...]  ...  The findings, opinions, and recommendations expressed in this Letter are those of the authors and not necessarily those of Northwestern University or the NIH. O. A.  ... 
doi:10.20381/ruor-5166 fatcat:qgcn7orqsvfkpfmdsby33lzhq4

Mesoscopic simulations at the physics-chemistry-biology interface [article]

Massimo Bernaschi, Simone Melchionna, Sauro Succi
2019 arXiv   pre-print
In particular, we describe current large-scale LBPD simulations of biopolymer translocation across cellular membranes, molecular transport in ion channels and amyloid aggregation in cells.  ...  We also provide prospects for future LBPD explorations in the direction of cellular organization, the direct simulation of full biological organelles, all the way to up to physiological scales of potential  ...  electrostatics, polyelectrolytes in bicomponent fluids.  ... 
arXiv:1905.02261v1 fatcat:k4zbtaqgmnfkvn2ioxnybg26ba

Cell Micro-patterning [chapter]

2016 Encyclopedia of Nanotechnology  
control radio frequency (RF) signal paths in microwave and millimeter-wave circuits through mechanical motion and contact.  ...  While micromachined beams or plates are also utilized in capacitive switches, these switches rely on metal-to-dielectric contacts to implement their on and off states.  ...  Study of Nanomaterials: From Large-Scale Atomistic Simulations to Mesoscopic Modeling, Fig. 4 Snapshots from mesoscopic simulations of systems consisting of (10,10) single-walled carbon nanotubes: (  ... 
doi:10.1007/978-94-017-9780-1_100152 fatcat:msyahfwivvcxhol3nltwdi546e

Chemical Vapor Deposition (CVD) [chapter]

Yoke Khin Yap, Dongyan Zhang
2016 Encyclopedia of Nanotechnology  
control radio frequency (RF) signal paths in microwave and millimeter-wave circuits through mechanical motion and contact.  ...  While micromachined beams or plates are also utilized in capacitive switches, these switches rely on metal-to-dielectric contacts to implement their on and off states.  ...  Study of Nanomaterials: From Large-Scale Atomistic Simulations to Mesoscopic Modeling, Fig. 4 Snapshots from mesoscopic simulations of systems consisting of (10,10) single-walled carbon nanotubes: (  ... 
doi:10.1007/978-94-017-9780-1_345 fatcat:hqqkocm2sne5jp32r7akdjceyi

Dielectric variations in simulations of charged soft matter [article]

Florian Fahrenberger, Universität Stuttgart, Universität Stuttgart
2016
Particularly for the effective charge of colloids, and for the conductivity of polyelectrolytes in aqueous solution, major behavioral changes are shown.  ...  In this thesis, an algorithm to calculate electrostatic interactions in molecular dynamics simulations is extended to include spatial and temporal variations in the dielectric permittivity of the system  ...  Simulations of polyelectrolyte electrophoresis have, for the most part, focused on the electrophoresis of a single chain in bulk solution (free solution electrophoresis).  ... 
doi:10.18419/opus-5209 fatcat:uilchowksrdo7addvzlhcqiu74

INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY [chapter]

1979 Photochemistry–7  
simulations KALINICHEV, Andrey 123 The structure of electrolyte solutions and dynamics of ions near single wall carbon nanotubes KOLKER, Arkady 124 Complexes of sulfuric acid with N,N-dimethylformamide  ...  crossing of binuclear metal complexes in solution, R.  ...  Acknowledgements The support of the Polish Ministry of Science and Higher Education grant No NN 204 139038 is gratefully acknowledged.  ... 
doi:10.1016/b978-0-08-022358-2.50001-6 fatcat:vrgu5jlpxneyji4tagogg2pkbq

International union of pure and applied chemistry

1990 Polymer Engineering and Science  
simulations KALINICHEV, Andrey 123 The structure of electrolyte solutions and dynamics of ions near single wall carbon nanotubes KOLKER, Arkady 124 Complexes of sulfuric acid with N,N-dimethylformamide  ...  crossing of binuclear metal complexes in solution, R.  ...  Acknowledgements The support of the Polish Ministry of Science and Higher Education grant No NN 204 139038 is gratefully acknowledged.  ... 
doi:10.1002/pen.760301814 fatcat:uls46yymvnf7dibdxdnmfpb3ze

INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY [chapter]

1979 Physical Chemistry  
simulations KALINICHEV, Andrey 123 The structure of electrolyte solutions and dynamics of ions near single wall carbon nanotubes KOLKER, Arkady 124 Complexes of sulfuric acid with N,N-dimethylformamide  ...  crossing of binuclear metal complexes in solution, R.  ...  Acknowledgements The support of the Polish Ministry of Science and Higher Education grant No NN 204 139038 is gratefully acknowledged.  ... 
doi:10.1016/b978-0-08-022036-9.50001-9 fatcat:jbk7juwzovbwhcfwljguvgtnca

International Union of Pure and Applied Chemistry

Tomislav Rovis, John Montgomery
2014 Pure and Applied Chemistry  
simulations KALINICHEV, Andrey 123 The structure of electrolyte solutions and dynamics of ions near single wall carbon nanotubes KOLKER, Arkady 124 Complexes of sulfuric acid with N,N-dimethylformamide  ...  crossing of binuclear metal complexes in solution, R.  ...  Acknowledgements The support of the Polish Ministry of Science and Higher Education grant No NN 204 139038 is gratefully acknowledged.  ... 
doi:10.1515/pac-2014-5044 fatcat:3nyfvqqmrfge7glhrgg55ktujy
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