Search

Your search keyword '"Galindo, Amparo"' showing total 517 results
Start Over Author "Galindo, Amparo"
517 results on '"Galindo, Amparo"'

1. Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models

Author

Ley-Flores, Maria, Alessandri, Riccardo, Najmi, Sean, Valsecchi, Michele, Jackson, George, Galindo, Amparo, Korley, LaShanda, Vlachos, Dionisios G., and de Pablo, Juan J.

Subjects
Condensed Matter - Soft Condensed Matter
Abstract

The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on entropy scaling, kinetic gas theory, and free-volume model are inadequate for polymers. In this paper, we introduce a data-driven model for polyolefins based on data from molecular dynamics simulations that can accurately predict the transport properties of polyethylenes and their binary mixtures with higher n-alkanes across a range of temperatures, pressures, concentrations, and oligomer molecular weights.

Published
2024

15. Carbon capture and storage (CCS): the way forward

Author

Bui, Mai, Adjiman, Claire S, Bardow, André, Anthony, Edward J, Boston, Andy, Brown, Solomon, Fennell, Paul S, Fuss, Sabine, Galindo, Amparo, Hackett, Leigh A, Hallett, Jason P, Herzog, Howard J, Jackson, George, Kemper, Jasmin, Krevor, Samuel, Maitland, Geoffrey C, Matuszewski, Michael, Metcalfe, Ian S, Petit, Camille, Puxty, Graeme, Reimer, Jeffrey, Reiner, David M, Rubin, Edward S, Scott, Stuart A, Shah, Nilay, Smit, Berend, Trusler, JP Martin, Webley, Paul, Wilcox, Jennifer, and Mac Dowell, Niall

Subjects
Climate Action, Energy
Abstract

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

Published
2018

23. Ion Pairing in ePPC-SAFT for Aqueous and Mixed-Solvent Alkali Halide Solutions

Author

Yang, Fufang, Raeispour Shirazi, Abtin, Roa Pinto, Juan Sebastian, Kontogeorgis, Georgios M., Ferrando, Nicolas, Galindo, Amparo, and de Hemptinne, Jean-Charles

Abstract

Short-range ion–solvent and ion–ion interactions need to be taken into account in molecule-based electrolyte equations of state. The ePPC-SAFT (electrolyte polar perturbed chain statistical associating fluid theory) model consists of hard chain, dispersion, association, multipolar, nonadditive hard sphere, mean spherical approximation, and Born contributions. Using Wertheim’s first-order thermodynamic perturbation theory for associating fluids to account for short-range cation–anion interactions offers significant advantages over models that use ion–ion dispersion interactions only. However, the ionic association framework assigns the same number of sites for ion–solvent and cation–anion interactions, assuming the formation of ion clusters. This work proposes a new association framework in which ion–ion and ion–solvent association sites are labeled, restricting the ion–ion association site number to one per ion to prevent the formation of larger ion clusters. This approach improves modeling accuracy compared to the original model, in which ion clustering was considered, without increasing the number of adjustable parameters. Furthermore, this work proposes a generalized Bjerrum theory with one adjustable parameter in the association strength function, as in Wertheim’s theory, and proposes an analytical approximation for the Bjerrum integral to speed up calculations. This work uses Wertheim’s theory for short-range ion–solvent interactions and compares Wertheim’s theory and Bjerrum’s theory for short-range ion–ion interactions, i.e., ion pairing. The new association framework with Wertheim’s theory for both short-range ion–ion and ion–solvent associations is demonstrated to be significantly more accurate compared to Bjerrum’s theory and slightly more accurate than the previous best practice. The model extends to mixed-solvent electrolyte solutions. Furthermore, the contributions of Helmholtz free energy terms and number of bonds of the ions are analyzed.

Published
2024
Full Text
View/download PDF

30. New Methods for Calculating the Free Energy of Charged Defects in Solid Electrolytes

Author

Horton, Robert M., Haslam, Andrew J., Galindo, Amparo, Jackson, George, and Finnis, Michael W.

Subjects
Condensed Matter - Materials Science
Abstract

A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid electrolyte, consisting of charged positive and negative defects on a lattice. The electrostatic energy is computed on lattices with periodic boundary conditions, and used to calculate the density of states and statistical-thermodynamic potentials of this system. The free energy as a function of defect concentration and temperature is accurately described by a regular solution model up to concentrations of 10% of defects, well beyond the range described by the ideal solution theory. The approach, supplemented by short-ranged terms in the energy, is proposed as an alternative to free-energy methods that require a number of simulations to be carried out over a range of temperatures.

Published
2013
Full Text
View/download PDF

35. Nematic phase transitions in mixtures of thin and thick colloidal rods

Author

Purdy, Kirstin, Varga, Szabolcs, Galindo, Amparo, Jackson, George, and Fraden, Seth

Subjects
Condensed Matter - Soft Condensed Matter
Abstract

We present the first experimental measurements of the isotropic and nematic phases of mixtures of thin, charged semiflexible fd virus, and thick, fd-PEG created by covalently grafting poly-(ethylene glycol) to the the surface of fd, rods. The fd-PEG is sterically stabilized and its phase behavior is independent of ionic strength. The fd is charged. Therefore, by varying the ionic strength of a mixture of fd and fd-PEG, only the effective diameter of the bare fd rods changes, subsequently varying the effective diameter ratio (d=D_fd-PEG/D_fd) from 3.7 to 1. In solution, binary mixtures of fd and fd-PEG are shown to exhibit isotropic-nematic, isotropic-nematic-nematic and nematic-nematic coexisting phases with increasing concentration. We measure the binary phase diagrams as a function of composition, total concentration, and ionic strength. We find a lower critical point in the nematic-nematic coexistence region which has not been observed previously. These experimental results resolve a controversy in the literature concerning the evolution of the nematic-nematic phase separation with concentration. The experimental results are qualitatively described by a rescaled Onsager-type theory for the phase behavior of binary rod mixtures., Comment: shorter version. submitted to PRL

Published
2004
Full Text
View/download PDF

42. A predictive group-contribution framework for the thermodynamic modelling of CO2absorption in cyclic amines, alkyl polyamines, alkanolamines and phase-change amines: New data and SAFT-γMie parameters

Author

Perdomo, Felipe A., primary, Khalit, Siti H., additional, Graham, Edward J., additional, Tzirakis, Fragkiskos, additional, Papadopoulos, Athanasios I., additional, Tsivintzelis, Ioannis, additional, Seferlis, Panos, additional, Adjiman, Claire S., additional, Jackson, George, additional, and Galindo, Amparo, additional

Published
2023
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results