Guide for Nonequilibrium Molecular Dynamics Simulations of Organic Solvent Transport in Nanopores: The Case of 2D MXene Membranes.

Organic solvent nanofiltration (OSN) stands out as an energy-efficient and low-carbon footprint technology, currently reliant on polymeric membranes. With their exceptional chemical stability and tunable sieving properties, two-dimensional (2D) nanolaminate membranes present distinct advantages over conventional polymer-based membranes, attracting tremendous interest in the OSN community. Computational approaches for designing innovative 2D nanolaminates exhibit significant potential for the future of OSN technology.

Methanol recovery: potential of nanolaminate organic solvent nanofiltration (OSN) membranes.

Researchers have made a significant breakthrough by merging the energy-saving attribute of organic solvent nanofiltration (OSN) with the remarkable solvent permeance and solute rejection of two-dimensional (2D) laminated membranes. This innovative approach brings forth a new era of sustainable and cost-effective separation techniques, presenting a promising solution to the issue of industrial solvents contaminating the environment. This development paves the way for new opportunities in building a sustainable future.

Can MXene be the Effective Nanomaterial Family for the Membrane and Adsorption Technologies to Reach a Sustainable Green World?

Environmental pollution has intensified and accelerated due to a steady increase in the number of industries, and exploring methods to remove hazardous contaminants, which can be typically divided into inorganic and organic compounds, have become inevitable. Therefore, the development of efficacious technology for the separation processes is of paramount importance to ensure the environmental remediation. Membrane and adsorption technologies garnered attention, especially with the use of novel and high performing nanomaterials, which provide a target-specific solution.

Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment.

Outstanding water/ion selectivity of aquaporins paves the way for bioinspired desalination membranes. Since the amino acid asparagine (Asn) plays a critical role in the fast water conduction of aquaporins through hydrogen bonding interactions, we adapted this feature by functionalizing carbon nanotubes (CNTs) with Asn. We also studied a nonpolar amino acid and carboxylate functional groups for comparison.

Selective adsorption of acidic gases from ternary mixture by acetate- and sulfonate-based ionic liquids at molecular level.

This paper attempts to elucidate the competitive adsorption mechanism of thin films of ionic liquids (ILs) on the surface of porous materials for acidic gases at a molecular level in order to design a proper material for the diminishment of gas emissions. Thin film 1-butyl-3-methylimidazalium ([BMIM]) cation-based IL systems composed of four different anions such as [CHCO] and [CFCO] (acetate-based), and [CHSO] and [CFSO] (sulfonate-based) are created in contact with the gas phase containing ternary HS/CO/CH:1/25/74 mixture. To define gas adsorption performance at gas-liquid interface and bulk liquid phase, classical molecular dynamics simulations are carried out.

Metallicity-Dependent Ultrafast Water Transport in Carbon Nanotubes.

Carbon nanotubes (CNTs) with hydrophobic and atomically smooth inner channels are promising for building ultrahigh-flux nanofluidic platforms for energy harvesting, health monitoring, and water purification. Conventional wisdom is that nanoconfinement effects determine water transport in CNTs. Here, using full-atomistic molecular dynamics simulations, it is shown that water transport behavior in CNTs strongly correlates with the electronic properties of single-walled CNTs (metallic (met) vs semiconducting (s/c)), which is as dominant as the effect of nanoconfinement.

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H/N Separations.

Several thousands of metal organic frameworks (MOFs) have been reported to date, but the information on H/N separation performances of MOF membranes is currently very limited in the literature. We report the first large-scale computational screening study that combines state-of-the-art molecular simulations, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD), to predict H permeability and H/N selectivity of 3765 different types of MOF membranes. Results showed that MOF membranes offer very high H permeabilities, 2.

Simulation of H/CH mixture permeation through MOF membranes using non-equilibrium molecular dynamics.

Grand canonical Monte Carlo (GCMC) simulations are widely used with equilibrium molecular dynamics (EMD) to predict gas adsorption and diffusion in single-crystals of metal-organic frameworks (MOFs). Adsorption and diffusion data obtained from these simulations are then combined to predict gas permeabilities and selectivities of MOF membranes. This GCMC + EMD approach is highly useful to screen a large number of MOFs for a target membrane-based gas separation process.

High-Throughput Screening of MOF Adsorbents and Membranes for H Purification and CO Capture.

Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO/H mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO/H separation.

Database for CO Separation Performances of MOFs Based on Computational Materials Screening.

Metal-organic frameworks (MOFs) are potential adsorbents for CO capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO separation from flue gas (CO/N) and landfill gas (CO/CH) under realistic operating conditions.

Solvation of a Cellulose Microfibril in Imidazolium Acetate Ionic Liquids: Effect of a Cosolvent.

The solvation and the onset of dissolution of a cellulose I(β) microcrystal in ionic liquid media are studied by molecular simulation. Ionic liquids can dissolve large amounts of cellulose, which can later be regenerated from solution, but their high viscosity is an inconvenience. Hydrogen bonding between the anion of the ionic liquid and cellulose is the main aspect determining dissolution.