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Publications

Search Publications by

Alex Smolyanitsky (Fed)

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Displaying 1 - 21 of 21

Origin and control of ionic hydration patterns in nanopores

June 18, 2021
Author(s)
Miraslau L. Barabash, William A. Gibby, Carlo Guardiani, Alexander Smolyanitsky, Dmitry G. Luchinsky, Peter V. McClintock
In order to permeate a nanopore, an ion must overcome a dehydration energy barrier caused by the redistribution of surrounding water molecules. The redistribution is inhomogeneous, anisotropic and strongly position-dependent, resulting in complex patterns

Field-induced dehydration and optimal ionic escape paths for C2N membranes

June 11, 2021
Author(s)
Miroslav Barabash, William Gibby, Dmitry Luchinsky, Binquan Luan, Alexander Smolyanitsky, Peter McClintock
Most analytic theories describing electrostatically driven ion transport through water-filled nanopores assume that the corresponding permeation barriers are bias-independent. While this assumption may hold for sufficiently wide pores under infinitely

ThermoData Engine (TDE) Version 10.2 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

August 31, 2017
Author(s)
Vladimir Diky, Chris D. Muzny, Alexander Y. Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Yauheni Paulechka, Andrei F. Kazakov, Scott A. Townsend, Eric W. Lemmon, Michael D. Frenkel, Kenneth G. Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

ThermoData Engine (TDE) Version 10.1 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

July 14, 2016
Author(s)
Vladimir Diky, Chris D. Muzny, Alexander Y. Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Yauheni Paulechka, Andrei F. Kazakov, Scott A. Townsend, Eric W. Lemmon, Michael D. Frenkel, Kenneth G. Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

ThermoData Engine (TDE) Version 10 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions): NIST Standard Reference Database 103b

December 31, 2015
Author(s)
Vladimir Diky, Chris Muzny, Alexander Smolyanitsky, Ala Bazyleva, Robert D. Chirico, Joe W. Magee, Eugene Paulechka, Andrei F. Kazakov, Scott Townsend, Eric Lemmon, Michael D. Frenkel, Kenneth Kroenlein
The ThermoData Engine is a software expert system implementing the concept of dynamic data evaluation for thermophysical and thermochemical properties of, primarily, organic compounds. This new release provides a substantially expanded database of

Particle-based simulation of nanoscale systems and materials

January 1, 2015
Author(s)
Alexander Y. Smolyanitsky, Vinod K. Tewary
This book chapter is focused on the introduction of molecular dynamics (MD) and molecular statics (MS), as well as some of their uses for studying the thermomechanical and (indirectly) electronic properties at the nanoscale. We first introduce the general

Mass diffusion of organic fluids: a molecular dynamics perspective

May 31, 2013
Author(s)
Alexander Y. Smolyanitsky, Andrei F. Kazakov, Thomas J. Bruno, Marcia L. Huber
A well-established interaction potential, the Optimized Potential for Liquid Simulation All-Atom (OPLS-AA) force-field, within the MD framework was used to determine self- and mutual diffusivity of several near-critical and supercritical fluids. The test

Toward a Probe-Based Method for Determining Exfoliation Energies of Lamellar Materials

October 4, 2012
Author(s)
Zhao Z. Deng, Alexander Smolyanitsky, Qunyang Li, Xi-Qiao Feng, Rachel J. Cannara
We discuss a potential new measurement application based on nanotribological measurements and simulations of the model lamellar material graphite. While frictional forces always oppose motion, we have observed that friction increases with decreasing load

Anomalous Friction in Suspended Graphene

September 20, 2012
Author(s)
Alexander Y. Smolyanitsky, Jason P. Killgore
Since the discovery of the Amonton's law and with support of modern tribological models, friction between surfaces of three-dimensional materials is known to generally increase when the surfaces are in closer contact. Here, using molecular dynamics

Effect of elastic deformation on frictional properties of few-layer graphene

January 9, 2012
Author(s)
Alexander Y. Smolyanitsky, Jason P. Killgore, Vinod K. Tewary
We describe the results of Brownian dynamics (BD) simulations of an AFM tip scanned on locally suspended few-layer graphene. The effects of surface compliance and sample relaxation are directly related to the observed friction force. We demonstrate that

Graphene-metal interconnect: an atomistic simulation

August 11, 2011
Author(s)
Alexander Y. Smolyanitsky, Vinod K. Tewary
We develop a set of computationally efficient and accurate interatomic interactions for an atomistic simulation of the properties of graphene on nickel surface. The approach is based on the modified embedded atom method (MEAM) for the C-C and Ni-Ni

Simulation of lattice strain due to CNT-metal interface

January 17, 2011
Author(s)
Alexander Y. Smolyanitsky, Vinod K. Tewary
We report an atomistic molecular statics study of strains in single wall carbon nanotubes (SWCNTs) interfaced with a planar nickel surface. We calculate axial and radial strain distributions along the SWCNT axis. We demonstrate strains of up to 2%