SC

Sofía Calero

15 records found

RASPA3

A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

We present RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. In this article, we i ...
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 wit ...
The confinement effect of porous materials on the thermodynamical equilibrium of the CO2 hydrogenation reaction presents a cost-effective alternative to transition metal catalysts. In metal-organic frameworks, the type of metal center has a greater impact on the enhanc ...
Hydrogen peroxide plays a key role in many environmental and industrial chemical processes. We performed classical Molecular Dynamics and Continuous Fractional Component Monte Carlo simulations to calculate thermodynamic properties of H2O2 in aqueous solutio ...
Entropies for alkane isomers longer than C10 are computed using our recently developed linear regression model for thermochemical properties which is based on second-order group contributions. The computed entropies show excellent agreement with experimental data and data from S ...
Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We ...

RUPTURA

Simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated ...
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 transition ...
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 solubilit ...
According to the ISO 14687-2:2019 standard, the water content of H2 fuel for transportation and stationary applications should not exceed 5 ppm (molar). To achieve this water content, zeolites can be used as a selective adsorbent for water. In this work, a computational screening ...

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 potenti ...
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks ( ...
Computational chemistry uses computer simulation to assist in solving chemical problems. Typical workflows of computational chemists include the use of dozens of utilities. 3D modeling programs are powerful tools that help researchers visualize their work and create illustrative ...

iRASPA

GPU-accelerated visualization software for materials scientists

A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique set of data that is stored in a file located either in the application sandbox or i ...
The separation of light olefins from paraffins via cryogenic distillation is a very energy intensive process. Solid adsorbents and especially metal-organic frameworks with open metal sites have the potential to significantly lower the required energy. Specifically, M-MOF-74 has d ...