Dominika O. Wasik
Authored
4 records found
Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks
Monte Carlo simulation study
Formic acid production from CO2 allows the reduction of carbon dioxide emissions while synthesizing a product with a wide range of applications. CO2 hydrogenation is challenging due to the cost of transition metal catalysts and the toxicity of the transit ...
New Features of the Open Source Monte Carlo Software Brick-CFCMC
Thermodynamic Integration and Hybrid Trial Moves
We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical pote ...
Solubility of CO2in Aqueous Formic Acid Solutions and the Effect of NaCl Addition
A Molecular Simulation Study
There is a growing interest in the development of routes to produce formic acid from CO2, such as the electrochemical reduction of CO2 to formic acid. The solubility of CO2 in the electrolyte influences the production rate of formic acid. Here, the dependence of the CO2 solubi ...
The series of metal–organic frameworks M-MOF-74 gained popularity in the field of capture and separation of CO2 due to the presence of numerous, highly reactive open-metal sites. The description of effective interactions between guest molecules and open-metal sites ...