Sofia Calero

Sofia Calero
Eindhoven University of Technology | TUE · Department of Applied Physics

PhD

About

282
Publications
58,750
Reads
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8,091
Citations
Additional affiliations
January 2004 - present
Universidad Pablo de Olavide
December 2000 - January 2004
University of Amsterdam
January 1997 - November 2000
Complutense University of Madrid
Education
June 2000 - September 2000
ETH Zurich
Field of study
  • Visiting researcher
July 1998 - October 1998
UPENN (Philadelphia)
Field of study
  • Visiting researcher
September 1997 - December 1997
BOKU (Vienna)
Field of study
  • Visiting researcher

Publications

Publications (282)
Article
Separation of volatile organic compounds is one of the most studied processes in industry. TAMOF-1 is a homochiral metal–organic framework with a crystalline network of interconnected ≈1 nm channels and has high thermal and chemical stability. Thanks to these features, it can resolve racemic mixtures of chiral drugs as a chiral stationary phase in...
Article
The metal-organic framework MOF-808 contains Zr6O8 nodes with a high density of vacancy sites, which can incorporate carboxylate-containing functional groups to tune chemical reactivity. Although the postsynthetic methods to modify the chemistry of the Zr6O8 nodes in MOFs are well known, tackling these alterations from a structural perspective is s...
Preprint
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the common fabrication method for MHPs, produces polycrystalline films with a wide variety of defects, such as point defects, surfaces, and grain boundaries. Although the optoel...
Article
Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling photoactive nanoparticles requires sophisticated computational techniques based on multiscale modeling. In this review, we will s...
Article
In this paper, we investigate the thermostructural properties of a type of silicon-based nanomaterials, which we refer to as SiC@Si nanocomposites, formed by SiC crystalline nanoparticles (with the cubic phase), embedded within an amorphous Si matrix. We have followed an in silico approach to characterize the mechanical and thermal behaviour of the...
Article
We combine experiments and simulations to study the adsorption of water in several UiO-66 frameworks (ideal and defect-containing structures). We propose a new set of charges for the frameworks that accurately provides the water-structure interaction at the molecular level. The new set is suitable for predicting water adsorption in the ideal UiO-66...
Article
Full-text available
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 potentials (μex). For this purpose, we implemented the computation of the ens...
Article
Using a combination of molecular simulations techniques, we evaluate the structural tunability of the metal azolate framework with zeolitic RHO topology, MAF-6. Two mechanisms are explored to induce hydrophilicity to this hydrophobic material. The study at a molecular level of water adsorption takes place under a variety of conditions. On a first s...
Article
The dehydration of bioalcohols is considered one of the major factors contributing to the cost of biofuel production. In this study, liquid phase separation of water from methanol and ethanol in a siliceous MFI pervaporation membrane was studied by performing concentration gradient driven molecular dynamic (CGD-MD) simulations. CGD-MD simulations w...
Article
Full-text available
The rapidly rising level of carbon dioxide in the atmosphere resulting from human activity is one of the greatest environmental problems facing our civilization today. Most technologies are not yet sufficiently developed to move existing infrastructure to cleaner alternatives. Therefore, techniques for capturing carbon dioxide from emission sources...
Article
For many years, the performance of Li-ion batteries (LIBs) and supercapacitors (SCs) has relied mainly on two factors, (1) the optimization of electrodes composition and/or structure and (2) the selection of salts or ionic liquids (ILs) matching well with the compositional and/or structural features of electrodes. Solvents included in electrolyte c...
Article
In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molec...
Preprint
p>The dehydration of bioalcohols is considered one of the major factors contributing to the cost of biofuel production. In this study, liquid phase separation of water from methanol and ethanol in a siliceous MFI pervaporation membrane was studied by performing concentration gradient driven molecular dynamic (CGD-MD) simulations. CGD-MD simulations...
Article
Full-text available
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 study is carried out for the first time to identify potential zeolite...
Article
Full-text available
UiO-66, reported in 2008, inspired the ongoing chemistry of the group 4 metal-organic frameworks and it is still one of the most studied MOFs due to its exceptional stability. The...
Article
Full-text available
Stability of metal-organic frameworks is a key factor for many applications in some fields that require working at harsh conditions. It is known that a large number of MOFs are vulnerable to humid air. It means that when they are exposed to water, a structural collapse of the crystal happens. In this work, Molecular Dynamics simulations using a Rea...
Article
In this work, we analyze the influence of small adsorbates on the vibrational spectra of Mg- and Zn-metal-organic framework MOF-74 by means of first-principles calculations. In particular, we consider the adsorption of four representative species of different interaction strengths: Ar, CO2, H2O, and NH3. Apart from a comprehensive characterization...
Article
We compare the industrial viability of two emerging technologies for CO2 capture from flue gases, i.e., adsorption in porous commercial zeolites and biomass production by microalgae. Our study is organized in two steps: first, the best system is selected (either zeolite type or microalgae strain). Second, their performance is quantified and their a...
Chapter
Computational methods to calculate the properties of zeolites in gas adsorption and separation have proven to be a valuable complement to experimental work. Molecular simulation provides a molecular understanding of the mechanisms involved in the adsorption, desorption, and transport. The accuracy and reliability of the predictions depend on the mo...
Research Proposal
Full-text available
January 11, 2021 (online) Registration (free but compulsory) via: www.iraspa.org Contact: raspaworkshop2021@gmail.com This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsor...
Article
High-performance energy-storage devices are receiving great interest in sustainable terms as a required complement to renewable energy sources in order to level out the imbalances between supply and demand. Besides electrode optimization, a primary objective is also the judicious design of high-performance electrolytes combining novel ionic liquids...
Article
Aqueous dilutions of deep eutectic solvents (DESs) have lately allowed exploring new and more demanding applications where neat DESs are not capable to perform well. However, the use of DES dilutions with non-aqueous hydrogen-bond-forming solvents remains basically unexplored. It is worth noting the obvious interest of using organic solvents in tho...
Article
Competitive adsorption of water is an important issue in the adsorption-based industrial processes of bio- and flue gases separation. The dehumidification of gases prior to separation would increase process complexity and lower its economic interest. In this work, large-scale computational screening was applied to identify Metal-Organic Frameworks...
Article
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds, where ion migration plays a decisive role in their formation, their photovoltaic performance and their long-t...
Article
Ammonia is an important chemical compound used in a wide range of applications. This makes its capture, purification and recovery necessary. We combine experimental and molecular simulation techniques to identify the molecular mechanisms ruling the adsorption of ammonia in pure and high silica zeolites. To reproduce accurately the interaction betwe...
Article
Separation of benzene and cyclohexane is one of the greatest challenges in industry. Their close boiling points and similar properties make them difficult compounds to separate. In this context, adsorption-based separation using zeolites or aluminosilicates is a promising technology. In the present work, we combine experimental measurements, densit...
Article
Syngas is traditionally used in industry for production of fuels in the kerosene, gasoline and diesel range via Fischer-Tropsch, for the manufacture of bulk chemicals like ammonia, methanol and dimethyl ether and for synthesis of a whole array of fine chemicals. The carbon monoxide/hydrogen ratio of the syngas is an important design variable to max...
Preprint
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds, where ion migration plays a decisive role in their formation, their photovoltaic performance and their long-t...
Article
In this work we propose the OCEAN-algorithm, a method for the analysis and selection of the best performing material and working conditions for an efficient separation of carbon dioxide and methane from biogas. Molecular simulation and intelligent computational techniques joint forces to generate a reliable database of adsorption values with an opt...
Article
Adsorption of n-alkanes from pentane to decane (C5–C10) in zeolites LTA (ITQ-29 and 5A) and FAU (dealuminated high-silica Na-FAU, NaY, and NaX) as well as branched hexane isomers in FAU was investigated by means of experimental quasi-equilibrated temperature programmed desorption and adsorption (QE-TPDA) and theoretical Monte Carlo molecular simula...
Article
Deep eutectic solvents (DESs) are lately expanding their use to more demanding applications upon aqueous dilution thanks to the preservation of the most appealing properties of the original DESs while overcoming some of their most important drawbacks limiting their performance, like viscosity. Both experimental and theoretical works have studied th...
Article
Full-text available
Water adsorption within zeolites of the Linde Type A (LTA) structure plays an important role in processes of water removal from solvents. For this purpose, knowing in which adsorption sites water is preferably found is of interest. In this paper, the distribution of water within LTA is investigated in several aluminum-substituted frameworks ranging...
Article
Full-text available
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 (ZIFs). The molecular confinement these materials offer has been exploi...
Article
As alternative option to conventional fuels, biofuels based on light alcohols are receiving great attention. In this context we investigate the adsorption mechanism of light alcohols in the hydrophobic Metal-Organic Framework MAF-6. To study the effect of the conformation of the molecules in the adsorption process we evaluate the effect of the leng...
Article
This simulation study deals with benzene adsorption in the metal azolate framework, MAF‐6, and on the inversion of the adsorption behavior in presence of aliphatic alcohols with varying chain length. To this aim, a new set of Lennard‐Jones interacting parameters for the MAF structure with benzene, methanol, ethanol, and 1‐propanol is developed in o...
Article
Efficient separation and storage of gas streams involving light hydrocarbons is essential for industrial applications. They are widely used as energy resources and/or chemical raw materials in various chemical reactions. Here we focus on the separation of acetylene from methane and carbon dioxide. The separation of acetylene from carbon dioxide is...
Article
The purification of the α-olefins though challenging, is mandatory step for their use in the chemical industry. Since adsorptive separation using zeolites is one of the most promising alternatives for olefin/paraffin separation in terms of energy efficiency, we use a combination of experiments and molecular simulations to study the effect that the...
Article
Ammonia is one of the most important compounds from the chemical industry as it is the main raw material on the production of fertilizer. Its production is achieved using the Haber-Bosch process where nitrogen and hydrogen react in presence of a catalyst producing a mixture containing ammonia. In this work we use molecular simulations to study the...
Article
Full-text available
According to the European Commission, in 2016 the residential sector represented 25.4% of the final energy consumption. Heating and cooling in EU households account for 69.1 % of the total energy consumption. The fraction of 84% for heating and cooling is still generated from fossil fuels, and only 16% is generated from renewable energy. To decreas...
Article
Full-text available
Stable molecular hydrogen isotopes, D2 and T2, are both scarce and essential in several energy, industrial and large-scale, fundamental research applications. Due to the chemical similarity of these isotopes, their extraction and purification from hydrogen has relied for decades on expensive and energy-demanding processes. However, factoring in the...
Preprint
Water adsorption within zeolites of the Linde Type A (LTA) structure plays an important role in processes of water removal from solvents. For this purpose, knowing in which adsorption sites water is preferably found is of interest. In this paper, the distribution of water within LTA is investigated in several aluminum-substituted frameworks ranging...
Article
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 graphics. In this review, we describe and highlight tools and visualiz...
Article
Full-text available
Adsorption studies in flexible Metal Organic Frameworks are challenging and time-consuming. It is mainly because the mechanism of adsorption, defined by structural framework properties, is constantly modified during the process, as the framework transformation depends on the adsorption uptake. We propose here a new approach to investigate adsorptio...
Article
We performed molecular simulations to investigate the adsorption and diffusion of benzene in metal-organic framework Mg-MOF-74. At 300 K and 20 Pa, the saturated loading of benzene reaches to 8.2 mmol/g, almost twice of (12,12) SWNT with a similar pore size, and 93% of the benzene molecules in Mg-MOF-74 can desorb at 390 K. The energy analysis indi...
Article
Full-text available
Zeolite MFI is one of the most important, stable porous materials used in catalysis and separation processes. However, some fundamental properties remain in the dark, such as the effect of different aluminum distributions on diffusion. This work, through calculations on cation probability densities, guest energy profiles and diffusion coefficients,...
Article
Adsorption of cyclohexane in pure silica zeolites was studied experimentally and by molecular simulations. Based on the adsorption isobars obtained from the quasi‐equilibrated temperature adsorption and desorption (QE‐TPDA) measurements and reported adsorption isotherms for high‐silica zeolites Y, ZSM‐5, and ZSM‐11 we refined Lennard‐Jones paramete...
Article
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 drawn con- siderable attention for application in olefin/paraffin separ...
Article
Full-text available
We study the adsorption performance of metal-organic frameworks (MOFs) impregnated of ionic liquids (ILs). To this aim we calculated adsorption and diffusion of light gases (CO2, CH4, N2) and their mixtures in hybrid composites using molecular simulations. The hybrid composites consist of 1-ethyl-3-methylimidazolium thiocyanate impregnated in IRMOF...
Article
Adsorption of polar and non-polar molecules in hydrophilic–hydrophobic STAM-1 metal–organic framework was studied by means of quasi-equilibrated temperature- programmed desorption and adsorption (QE-TPDA) experimental technique and molecular simulation. The QE-TPDA measurements revealed that thermal stability of the studied material in the presence...
Preprint
Full-text available
The whole compositional range (Ge$_f$ = Ge/(Ge+Si)= 0 to 1) of zeolite STW has been synthesized and studied by a comprehensive combined experimental--theoretical approach. The yield of zeolite goes through a maximum and then drops at the GeO$_2$ side of the series, following the inverse of the calculated free energy curve. The unit cell generally e...
Article
Full-text available
The whole compositional range (Ge f = Ge/(Ge+Si)= 0 to 1) of zeolite STW has been synthesized and studied by a comprehensive combined experimental–theoretical approach. The yield of zeolite goes through a maximum and then drops at the GeO 2 side of the series, following the inverse of the calculated free energy curve. The unit cell generally expand...
Article
Full-text available
Chemical warfare agents (CWAs) are regarded as a critical challenge. Here, we use a high-throughput computational screening strategy backed up by experimental validation to identify and synthesize a promising porous material for CWA adsorption and removal under humid conditions. Starting with a database of 2,932 existing metal-organic frameworks (M...
Article
The development of new interatomic potentials to model metallic systems is a difficult task, due in part to the dependence between the parameters that desbribe the electron density and the short-range interactions. The problem of finding adequate parameters becomes very complicated, and the iterative methods commonly employed to do that can get stu...
Article
Full-text available
Carbon dioxide release has become an important global issue due to the significant and continuous rise in atmospheric CO2 concentrations and depletion of carbon-based energy resources. Plasmolysis is a very energy efficient process for reintroducing CO2 into energy and chemical cycles, by converting CO2 into CO and O2 utilizing renewable electricit...
Article
Full-text available
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorption and storage. We combine saturation capacities, pore size distributions, preferential adsorption sites and curves of heat of adsorption of hydrogen as function of temperature (we call them HoA-curve) to identify the optimal zeolites for storage an...