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Chemistry

Theoretical chemistry & modeling

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Displaying 51 - 75 of 180

Recommendation system to predict missing adsorption properties of nanoporous materials

September 7, 2021
Author(s)
Arni Sturluson, Ali Raza, Grant McConachie, Daniel Siderius, Xaioli Fern, Cory Simon
Nanoporous materials (NPMs) selectively adsorb and concentrate gases into their pores and thus could be used to store, capture, and sense many different gases. Modularly synthesized classes of NPMs, such as covalent organic frameworks (COFs), offer a large

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

Predicting anomalous quantum confinement effect in van der Waals materials

April 21, 2021
Author(s)
Francesca Tavazza, Kamal Choudhary
Materials with van der Waals bonding are known to exhibit a quantum confinement effect, in which the electronic band gap of the three-dimensional realization of a material is lower than that of its two-dimensional (2D) counterpart. However, the possibility

Data Reduction Tool for Spherical Constant Volume Flame Experiments

April 2, 2021
Author(s)
Michael Hegetschweiler, Gregory T. Linteris
A data reduction tool was developed to conveniently post-process spherical constant volume flame experiments. Such experiments are employed to obtain laminar flame velocities in a premixed gas mixture. The setup is relatively simple and the only recorded

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

Extrapolation And Interpolation Strategies For Efficiently Estimating Structural Observables As a Function Of Temperature And Density

October 8, 2020
Author(s)
Jacob I. Monroe, Harold Wickes Hatch, Nathan NMN Mahynski, M. Scott Shell, Vincent K. Shen
Thermodynamic extrapolation has previously been used to predict arbitrary structural observables in molecular simulations at temperatures (or relative chemical potentials in open- system mixtures) different from those at which the simulation was performed

Kinetics of Isopropanol Decomposition and Reaction with H atoms from Shock Tube Experiments and Rate Constant Optimization using the Method of Uncertainty Minimization using Polynomial Chaos Expansions (MUM-PCE)

September 28, 2020
Author(s)
Laura A. Mertens, Jeffrey A. Manion
Recent interest in isopropanol (2-propanol, C3H¬7OH) combustion stems from its potential as a renewable biofuel. Here, we report shock tube investigations of isopropanol decomposition and reaction with H atoms at (918 to 1212) K and (158 to 484) kPa

Parallel Prefetching for Canonical Ensemble Monte Carlo Simulations

August 25, 2020
Author(s)
Harold Wickes Hatch
In order to enable large-scale molecular simulations, algorithms must efficiently utilize multi-core processors that continue to increase in total core count over time with relatively stagnant clock speeds. Although parallelized molecular dynamics (MD)

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

May 27, 2020
Author(s)
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Francesca M. Tavazza, Angela R. Hight Walker
In this work, combining high-throughput (HT) density functional perturbation theory and supervised machine learning approaches, we explored the territory of compounds with interesting infrared, piezoelectric and dielectric properties. We have computed Γ

Entropy Scaling of Viscosity I: A Case Study of Propane

May 12, 2020
Author(s)
Ian H. Bell
In this work a broadly-applicable and simple approach for developing high accuracy viscosity correlations yielding uncertainties approximately equal to the uncertainties of the underlying data is presented. The approach is based on the combination of a

A Single Amino Acid Substitution Alters ClpS Binding Specificity

March 27, 2020
Author(s)
Christina Bergonzo, Jennifer A. Tullman, Kunal Dharmadhikari, Emily Samuels, Makenzie Christensen
ClpS is a small protein currently under development as a probe for detecting specific N-terminal amino acids of peptides. In order for ClpS to be used in this manner, it is important to understand the structural reasons for how and why ClpS recognizes

A Benchmark Open-Source Implementation of COSMO-SAC

February 14, 2020
Author(s)
Ian H. Bell, Erik Mickoleit, Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec, Cornelia Breitkopf, Andreas J?ger
The COSMO-SAC modeling approach has found wide application in a range of industries due to its good predictive capabilities. While UNIFAC is in general more accurate than COSMO-SAC, the UNIFAC model contains many adjustable parameters and cannot be used if

Excess Electrons Bound to H2S Trimer and Tetramer Clusters

January 24, 2020
Author(s)
Gaoxiang Liu, Manuel Diaz-Tinoco, Sandra M. Ciborowski, Chalynette Martinez-Martinez, Svetlana Lyspustina, Jay H. Hendricks, Vincent Ortiz, Kit H. Bowen
The hydrogen sulfide trimer and tetramer anions, (H2S)3– and (H2S)4–, were generated by Rydberg electron transfer and studied via a synergy between velocity-map imaging anion photoelectron spectroscopy and high-level quantum chemical calculations. The
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