Rayleigh-Brillouin light scattering spectra of CO₂ from molecular dynamics

Rayleigh-Brillouin light scattering spectra of CO2 at ultraviolet wavelengths are computed from molecular dynamics which depends on intermolecular potentials only. We find excellent agreement with state of the art experimental data. This agreement was reached in a minimal computational box with sides one scattering wavelength long and...

High-pressure electrochemical reduction of CO₂ to formic acid/formate: Effect of pH on the downstream separation process and economics

We use a high-pressure semicontinuous batch electrochemical reactor with a tin-based cathode to demonstrate that it is possible to efficiently convert CO₂ to formic acid (FA) in low-pH (i.e., pH < pK_a) electrolyte solutions. The effects of CO₂ pressure (up to 50 bar), bipolar membranes, and electrolyte (K...

High pressure electrochemical reduction of CO₂ to formic acid/formate: A comparison between bipolar membranes and cation exchange membranes

A high pressure semicontinuous batch electrolyzer is used to convert CO₂ to formic acid/formate on a tin-based cathode using bipolar membranes (BPMs) and cation exchange membranes (CEMs). The effects of CO₂ pressure up to 50 bar, electrolyte concentration, flow rate, cell potential, and the two types of membranes on the...

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that...

CO2 capture with liquid crystals: A phase equilibrium study