Search Results - "Vega, Lourdes F."

Pharmaceutical Removal from Water Effluents by Adsorption on Activated Carbons: A Monte Carlo Simulation Study by Bahamon, Daniel, Vega, Lourdes F

“…Adsorption on activated carbons of five pharmaceutical molecules (ibuprofen, diclofenac, naproxen, paracetamol, and amoxicillin) in aqueous mixtures has been…”
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Applications of fly ash for CO2 capture, utilization, and storage by Dindi, Abdallah, Quang, Dang Viet, Vega, Lourdes F., Nashef, Enas, Abu-Zahra, Mohammad R.M.

“…•The hazards of fly ash to the environment and public health are outlined.•Fly ash has a great potential for capture, utilization, and storage of CO2 (CCUS)…”
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Transport Properties of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Chloride from Equilibrium Molecular Dynamics Simulation. The Effect of Temperature by Rey-Castro, Carlos, Vega, Lourdes F

“…We present here equilibrium molecular dynamics simulation results for self-diffusion coefficients, shear viscosity, and electrical conductivity in a model…”
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Modeling the Solubility Behavior of CO2, H2, and Xe in [C n -mim][Tf2N] Ionic Liquids by Andreu, Jordi S, Vega, Lourdes F

“…We present here a new model for the imidazolium-based ionic liquids (ILs) with the bis(trifluoromethylsulfonyl)imide anion [Tf2N]− in the context of the…”
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Computational screening of transition metal-doped CdS for photocatalytic hydrogen production by Li, Yuting, Bahamon, Daniel, Sinnokrot, Mutasem, Vega, Lourdes F.

“…A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented,…”
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Molecular simulations of carbon-based materials for selected CO2 separation and water treatment processes by Bahamon, Daniel, Abu-Zahra, Mohammad R.M., Vega, Lourdes F.

“…Carbon-based materials (e.g., activated carbons, carbon nanotubes, membranes) made of graphene or graphene-oxide structures are attractive and versatile…”
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Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO2 Capture and Separation: A Molecular Simulation Study by Bahamon, Daniel, Anlu, Wei, Builes, Santiago, Khaleel, Maryam, Vega, Lourdes F.

“…Different types of amine-functionalized MOF structures were analyzed in this work using molecular simulations in order to determine their potential for…”
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Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations by Builes, Santiago, Roussel, Thomas, Vega, Lourdes F.

“…We present molecular simulations to find the optimal conditions for the separation by adsorption of SF6 from a gaseous mixture with N2, a mixture of key…”
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Modeling the Self-Assembly of Nano Objects: Applications to Supramolecular Organic Monolayers Adsorbed on Metal Surfaces by Roussel, Thomas J, Vega, Lourdes F

“…We present here the implementation of a code developed for the simulation of the self-assembly of nano objects (SANO). The code has the ability to predict the…”
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Advanced computational modelling for biofuel catalyst optimization: enhancing beta zeolite acidity for oleic acid upgrading by AlAreeqi, Seba, Bahamon, Daniel, Alkhatib, Ismail I.I., Polychronopoulou, Kyriaki, Vega, Lourdes F.

“…We explore here, through reactive force field (ReaxFF) molecular dynamics simulations, oleic acid upgrading on beta zeolite (BEA) regulated with nine…”
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Design of Sub‐Nanochannels between Graphene Oxide Sheets via Crown Ether Intercalation to Selectively Regulate Cation Permeation by Bang, Ki Ryuk, Bahamon, Daniel, Vega, Lourdes F., Cho, Eun Seon

“…Graphene‐based membranes are a promising candidate for separating pollutants and ions. In particular, graphene oxide (GO) membranes are widely studied due to…”
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Editorial: Chemical Modification of Adsorbents for Enhanced Carbon Capture Performance by Karanikolos, Georgios N, Romanos, George Em, Vega, Lourdes F

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High pressure solubility of CH4, N2O and N2 in 1-butyl-3-methylimidazolium dicyanamide: Solubilities, selectivities and soft-SAFT modeling by Pereira, Luís M.C., Martins, Vânia, Kurnia, Kiki Adi, Oliveira, Mariana B., Dias, Ana M.A., Llovell, Felix, Vega, Lourdes F., Carvalho, Pedro J., Coutinho, João A.P.

“…•GLE data for N2O, CH4 and N2 in [C4C1im][N(CN)2] up to 363K and 70MPa reported.•Low N2 and CH4 solubility in [C4C1im][N(CN)2] with positive deviations to…”
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Current and future perspectives on catalytic-based integrated carbon capture and utilization by Sabri, Muhammad Ashraf, Al Jitan, Samar, Bahamon, Daniel, Vega, Lourdes F., Palmisano, Giovanni

“…There exist several well-known methods with varying maturity for capturing carbon dioxide from emission sources of different concentrations, including…”
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Systematic evaluation of materials for post-combustion CO2 capture in a Temperature Swing Adsorption process by Bahamon, Daniel, Vega, Lourdes F.

“…[Display omitted] •11 adsorbent were tested for adsorption and separation of CO2/N2 by GCMC simulation.•Selectivities at low P, breakthrough curves and working…”
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Activated carbons from biomass-based sources for CO2 capture applications by Abuelnoor, Nada, AlHajaj, Ahmed, Khaleel, Maryam, Vega, Lourdes F., Abu-Zahra, Mohammad R.M.

“…In an ever-growing attempt to reduce the excessive anthropogenic CO2 emissions, several CO2 capture technologies have been developed in recent years…”
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Importance of Bridging Molecular and Process Modeling to Design Optimal Adsorbents for Large-Scale CO2 Capture by Vega, Lourdes F., Bahamon, Daniel

“…Conspectus Carbon capture, utilization, and storage have been identified as key technologies to decarbonize the energy and industrial sectors. Although…”
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Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrogen and their Equimolar Mixture by Vekeman, Jelle, Bahamon, Daniel, García Cuesta, Inmaculada, Faginas-Lago, Noelia, Sánchez-Marín, José, Sánchez de Merás, Alfredo, Vega, Lourdes F.

“…The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in…”
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Computational study of ibuprofen removal from water by adsorption in realistic activated carbons by Bahamon, Daniel, Carro, Leticia, Guri, Sonia, Vega, Lourdes F.

“…[Display omitted] Molecular simulations using the Grand Canonical Monte Carlo (GCMC) method have been performed in order to obtain physical insights on how the…”
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Next generation of low global warming potential refrigerants: Thermodynamic properties molecular modeling by Fouad, Wael A., Vega, Lourdes F.

“…The recent global agreement signed in Kigali to limit the use of hydrofluorocarbons (HFCs) as refrigerants, starting by 2019, has promoted an active area of…”
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