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Search Publications by: Alex Smolyanitsky (Fed)

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Displaying 1 - 25 of 31

High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis

September 26, 2022
Author(s)
Michal Macha, Sanjin Marion, Mukesh Tripathi, Martina Lihter, Alex Smolyanitsky, Andras Kis, Aleksandra Radenovic
Large-area nanopore drilling is a major bottleneck in state-of-the-art nanoporous 2D membrane fabrication protocols. In addition, high-quality structural and statistical descriptions of as-fabricated porous membranes are key to predicting the corresponding

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

Ion transport across solid-state ion channels perturbed by directed strain

April 28, 2020
Author(s)
Alex Smolyanitsky, Alta Y. Fang, Andrei F. Kazakov, Eugene Paulechka
We combine quantum-chemical calculations and molecular dynamics simulations to consider aqueous ion flow across non-axisymmetric nanopores in monolayer graphene and MoS2. When the pore-containing membrane is subject to uniaxial tensile strains applied in

Mechanosensitive ion permeation across sub-nanoporous MoS2 monolayers

January 23, 2019
Author(s)
Alta Y. Fang, Kenneth Kroenlein, Alex Smolyanitsky
We use all-atom molecular dynamics simulations informed by density functional theory calculations to investigate aqueous ion transport across subnanoporous monolayer molybdenum disulfide (MoS2) membranes subject to varying tensile strains. Driven by a

Highly mechanosensitive ion channels from graphene-embedded crown ethers

November 26, 2018
Author(s)
Alta Y. Fang, Kenneth Kroenlein, Demian Riccardi, Alex Smolyanitsky
The ability to tune ionic permeation across nanoscale pores profoundly impacts diverse fields from nanofluidic computing to drug delivery. Here, we take advantage of complex formation between crown ethers and dissolved metal ions to demonstrate graphene

Aqueous Ion trapping and transport in graphene-embedded 18-crown-6 ether pores

June 25, 2018
Author(s)
Alex Smolyanitsky, Eugene Paulechka, Kenneth Kroenlein
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We show that in the presence of suspended water-immersed crown-porous graphene, K+

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

Functionalized MoS2 nanorribon as a capacitive displacement sensor for DNA sequencing

September 13, 2016
Author(s)
Alex Smolyanitsky, Tsjerk A. Wassenaar, Eugene Paulechka, Kenneth Kroenlein
We propose an aqueous functionalized molybdenum disulfide nanoribbon suspended over a solid electrode as a capacitive displacement sensor aimed at determining the DNA sequence. The detectable sequencing events arise from the combination of Watson–Crick

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

Nucleobase-functionalized graphene nanoribbons for accurate high-speed DNA sequencing

December 23, 2015
Author(s)
Eugene Paulechka, Tsjerk A. Wassenaar, Kenneth Kroenlein, Andrei F. Kazakov, Alex Smolyanitsky
We propose a water-immersed nucleobase-functionalized suspended graphene nanoribbon as an intrinsically selective device for nucleotide detection. The proposed sensing method combines Watson–Crick selective base pairing with graphene's capacity for

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