Results 91 to 100 of about 628,558 (285)

Continuous Finite Element Methods of Molecular Dynamics Simulations

Modelling and Simulation in Engineering, 2015
Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems.
Qiong Tang, Luohua Liu, Yujun Zheng
doaj   +1 more source

Molecular dynamics simulations of oxide memory resistors (memristors)

, 2010
Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies interacting via ...
A M Bratkovsky, A S Alexandrov, Alexandrov A S, Dearnaley G, Fujii T, Kreynina G S, Kreynina G S, Meis C, Oxley D P, R Stanley Williams, S E Savel’ev, Stafeev V I, Strachan J P, Strachan J P, Xia Q, Yang J J, Yang J J   +16 more
core   +1 more source

Compressible Flow Exfoliation of Two‐Dimensional Nanomaterials: Insights Into Layer Separation Informed by Gas Dynamics

Advanced Engineering Materials, EarlyView.
This study elucidates the mechanism of compressible flow exfoliation for producing 2D hexagonal boron nitride (h‐BN). Fluid dynamics analysis reveals that acceleration‐driven aerodynamic shear forces, rather than shock waves alone, drive effective layer separation.
Md Farhadul Islam, Saeed Arabha, Ray Hixon, Reza Rizvi   +3 more
wiley   +1 more source

Design of Supercapacitor Electrodes Using Molecular Dynamics Simulations

Nano-Micro Letters, 2018
Electric double-layer capacitors (EDLCs) are advanced electrochemical devices for energy storage and have attracted strong interest due to their outstanding properties. Rational optimization of electrode–electrolyte interactions is of vital importance to
Zheng Bo, Changwen Li, Huachao Yang, Kostya Ostrikov, Jianhua Yan, Kefa Cen   +5 more
doaj   +1 more source

Transport Coefficients for Granular Media from Molecular Dynamics Simulations

, 1999
Under many conditions, macroscopic grains flow like a fluid; kinetic theory pred icts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas of inelastic ...
A. Goldshtein, A. Puglisi, B. D. Lubachevsky, B. J. Alder, C. Bizon, C. Bizon, C. Bizon, C. Bizon, C. K. K. Lun, C. K. K. Lun, C. K. K. Lun, C. S. Campbell, C. V. Raman, D. C. Rapaport, D. Goldman, D. J. Evans, D. M. Gass, D. R. M. Williams, E. L. Grossman, F. Melo, H. M. Jaeger, Harry L. Swinney, I. Ippolito, J. A. G. Orza, J. B. Swift, J. J. Brey, J. O. Hirschfelder, J. R. de Bruyn, J. S. Olafsen, J. T. Jenkins, J. T. Jenkins, L. Oger, L. P. Kadanoff, M. D. Shattuck, M. H. Ernst, M. Marín, M. R. Swift, M.-L. Tan, N. F. Carnahan, S. McNamara, S. McNamara, T. P. C. van Noije, T. P. C. van Noije, T. P. C. van Noije, W. Goldsmith   +44 more
core   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Ab initio molecular dynamics simulations of Aluminum solvation

, 1999
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion
Benedict, Berg, Beyer, Bylaska, Car, Cheng, Cheng, De Almeida, De Santis, E.J. Bylaska, Hammann, J.H. Weare, Kleinman, Kubicki, Luz, M.I. Lubin, Marques, Martin, Martinez, Marx, Marx, Mei, Odutola, Perdew, Shepard, Sim, Teppen, Tuckerman, Vosko, Wasserman   +29 more
core   +1 more source

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations

Frontiers in Chemistry, 2019
The inactive conformations of glucagon receptor (GCGR) are widely reported by crystal structures that support the precision structure for drug discovery of type 2 diabetes.
Qifeng Bai, Shuoyan Tan, Horacio Pérez-Sánchez, Haixia Feng, Liya Feng, HuanXiang Liu, Xiaojun Yao   +6 more
doaj   +1 more source

Molecular dynamics simulator [PDF]

Journal of Chemical Education, 1993
A review of a computer program that provides a display of molecular motion in a solid, liquid, or gas.
openaire   +1 more source