Molecular Modeling Study toward Development of HS-Free Removal of Iron Sulfide Scale from Oil and Gas Wells.

A common problem that faces the oil and gas industry is the formation of iron sulfide scale in various stages of production. Recently an effective chemical formulation was proposed to remove all types of iron sulfide scales (including pyrite), consisting of a chelating agent diethylenetriaminepentaacetic acid (DTPA) at high pH using potassium carbonate (KCO). The aim of this molecular modeling study is to develop insight into the thermodynamics and kinetics of the chemical reactions during scale removal.

Direct Air Capture of CO with an Amine Resin: A Molecular Modeling Study of the CO Capturing Process.

Several reactions, known from other amine systems for CO capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO capture process: the physisorption process prior to the CO-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each other.

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations.

Crown-ethers have recently been used to assemble porous liquids (PLs), which are liquids with permanent porosity formed by mixing bulky solvent molecules (e.g., 15-crown-5 ether) with solvent-inaccessible organic cages.

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands.

Cation exchange is a powerful tool for the synthesis of nanostructures such as core-shell nanocrystals, however, the underlying mechanism is poorly understood. Interactions of cations with ligands and solvent molecules are systematically ignored in simulations. Here, we introduce the concept of pseudoligands to incorporate cation-ligand-solvent interactions in molecular dynamics.

Separation of diisopropylnaphthalene isomers.

The separation of diisopropylnaphthalenes was reinvestigated. The application of GCxGC appears to be a clear and necessary improvement over the use of single column techniques, with a polar (CP-Wax-52) column as reference technique, and a non-polar (CP-Sil-8) column as an alternative. Both qualitative and quantitative separations of DIPN isomers showed to be superior on GCxGC.