Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook
This review is designed to foster the discussion regarding the viability of postcombustion
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
CO2 capture by water-lean solvents, by separating fact from fiction for both skeptics and …
Computational Modeling and Simulation of CO2 Capture by Aqueous Amines
We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …
Carbon-Based Materials for Electrochemical Reduction of CO2 to C2+ Oxygenates: Recent Progress and Remaining Challenges
K Zhao, X Quan - Acs Catalysis, 2021 - ACS Publications
Electrochemical reduction of CO2 to multicarbon (C2+) products is desirable because of the
higher energy density and economic value of C2+ products and the significant scientific …
higher energy density and economic value of C2+ products and the significant scientific …
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
A new software package, RASPA, for simulating adsorption and diffusion of molecules in
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …
flexible nanoporous materials is presented. The code implements the latest state-of-the-art …
ESPResSo 4.0–an extensible software package for simulating soft matter systems
ESPResSo is an extensible simulation package for research on soft matter. This versatile
molecular dynamics program was originally developed for coarse-grained simulations of …
molecular dynamics program was originally developed for coarse-grained simulations of …
On the inner workings of Monte Carlo codes
D Dubbeldam, A Torres-Knoop, KS Walton - Molecular Simulation, 2013 - Taylor & Francis
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
[图书][B] Fundamental aspects of plasma chemical physics
In the first two books of the series Fundamental Aspects of Plasma Chemical Physics, we
have discussed thermodynamics 1 and transport 2 of thermal plasmas characterized by …
have discussed thermodynamics 1 and transport 2 of thermal plasmas characterized by …
Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties
Interest in microporous materials has risen in recent years, as they offer a confined
environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (CSH) …
environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (CSH) …
Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
G Tesei, YW Hsiao, A Dabkowska… - Proceedings of the …, 2024 - National Acad Sciences
The ionizable-lipid component of RNA-containing nanoparticles controls the pH-dependent
behavior necessary for an efficient delivery of the cargo—the so-called endosomal escape …
behavior necessary for an efficient delivery of the cargo—the so-called endosomal escape …