CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
This Review focuses on research oriented toward elucidation of the various aspects that
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …
Metal ion modeling using classical mechanics
P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
Modeling Amorphous Microporous Polymers for CO2 Capture and Separations
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
MCCCS Towhee: a tool for Monte Carlo molecular simulation
MG Martin - Molecular Simulation, 2013 - Taylor & Francis
The history of the Monte Carlo for complex chemical systems Towhee open source Monte
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …
Carlo molecular simulation tool is discussed. A proof is given that the Widom insertion …
Physically-motivated force fields from symmetry-adapted perturbation theory
JG McDaniel, JR Schmidt - The Journal of Physical Chemistry A, 2013 - ACS Publications
We present a general methodology for generating accurate and transferable ab initio force
fields, employing the framework of symmetry adapted perturbation theory (SAPT). The …
fields, employing the framework of symmetry adapted perturbation theory (SAPT). The …
Recent developments in first-principles force fields for molecules in nanoporous materials
There is a great need to identify high-performance nanoporous materials for gas storage,
separation and catalysis to solve a wide range of industrially relevant challenges. Molecular …
separation and catalysis to solve a wide range of industrially relevant challenges. Molecular …
Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study
In this study, we extend the scope of the many-body TTM-nrg and MB-nrg potential energy
functions (PEFs), originally introduced for halide ion–water and alkali-metal ion–water …
functions (PEFs), originally introduced for halide ion–water and alkali-metal ion–water …
Beyond Born–Mayer: Improved models for short-range repulsion in ab initio force fields
MJ Van Vleet, AJ Misquitta, AJ Stone… - Journal of chemical …, 2016 - ACS Publications
Short-range repulsion within intermolecular force fields is conventionally described by either
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …
Molecular Dynamics Simulations of Mineral Surface Wettability by Water Versus CO2: Thin Films, Contact Angles, and Capillary Pressure in a Silica Nanopore
The wettability of mineral surfaces is an important property influencing multiphase flow in
soils and sedimentary rocks. In particular, for CO2 abatement technologies that rely on …
soils and sedimentary rocks. In particular, for CO2 abatement technologies that rely on …
Evaluation of force field performance for high-throughput screening of gas uptake in metal–organic frameworks
High-throughput computational screening is an increasingly useful approach to identify
promising nanoporous materials for gas separation and adsorption applications. The …
promising nanoporous materials for gas separation and adsorption applications. The …