Enhancing sustainable chemical technologies through the synergy of computer simulation and experiment

Livrables

Understanding of mass and charge transport mechanisms inside the MOF

Report on the projects progress

Understanding of fluid structure and interaction of IL with MOF internal surface and the effect of confinement on ionic mobility

Biomimetic transport

Understanding dielectric properties and permeability of membranes and role of water later

DSSC structure

Understanding of the structure of the oxidedyeionic liquids interface and determination of electronic structure and electron injection rates

DSSC transport

Understanding of charge transport mechanisms in IL and oxide

Biomimetic selectivity

Understanding ionic selectivity through membranes

Heat storage structure

Understanding of structure and heat transport processes in the CNTwater and Titaniawater interface

Porous liquids thermodynamics

Understanding of the thermodynamics of porous liquids loaded with gas and not

Heat storage additives

Understanding role of base fluids and surfactants in CNT

Progress Report II.

Report on the project's progress.

Mechanochemistry mechanisms

Understanding reaction mechanisms in mechanochemical reactions

Outreach

Engagement with general public, industry and government

Training techniques

Training in computational methods and experiment awareness for all ESRs

Publications

Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study

Auteurs: Aaron Byrne, Niall J. English, Udo Schwingenschlögl, David F. Coker
Publié dans: The Journal of Physical Chemistry C, Numéro 120/1, 2016, Page(s) 21-30, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.5b08964

Liquids with permanent porosity

Auteurs: Nicola Giri, Mario G. Del Pópolo, Gavin Melaugh, Rebecca L. Greenaway, Klaus Rätzke, Tönjes Koschine, Laure Pison, Margarida F. Costa Gomes, Andrew I. Cooper, Stuart L. James
Publié dans: Nature, Numéro 527/7577, 2015, Page(s) 216-220, ISSN 0028-0836
Éditeur: Nature Publishing Group
DOI: 10.1038/nature16072

Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes

Auteurs: Joaquín Klug, Carles Triguero, Mario G. Del Pópolo, Gareth A. Tribello
Publié dans: The Journal of Physical Chemistry B, Numéro 31/5/2018, 2018, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.8b03661

Negative Dipole Potentials and Carboxylic Polar Head Groups Foster the Insertion of Cell-Penetrating Peptides into Lipid Monolayers

Auteurs: Matías A. Via, Mario G. Del Pópolo, Natalia Wilke
Publié dans: Langmuir, Numéro 34/9, 2018, Page(s) 3102-3111, ISSN 0743-7463
Éditeur: American Chemical Society
DOI: 10.1021/acs.langmuir.7b04038

The interfacial electrostatic potential modulates the insertion of cell-penetrating peptides into lipid bilayers

Auteurs: Matías A. Via, Joaquín Klug, Natalia Wilke, Luis S. Mayorga, M. G. Del Pópolo
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/7, 2018, Page(s) 5180-5189, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C7CP07243K

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores’ passage to the fluid phase

Auteurs: Jesús M. López Martí, Niall J. English, Mario G. Del Pópolo
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/28, 2018, Page(s) 19234-19239, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8CP00958A

Vibrational Study of Iodide-Based Room-Temperature Ionic-Liquid Effects on Candidate N719-Chromophore/Titania Interfaces for Dye-Sensitised Solar-Cell Applications from Ab-Initio Based Molecular-Dynamics Simulation

Auteurs: Yogeshwaran Krishnan, Aaron Byrne, Niall English
Publié dans: Energies, Numéro 11/10, 2018, Page(s) 2570, ISSN 1996-1073
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en11102570

Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-Chromophore/Titania Interface

Auteurs: Aaron Byrne, Yogeshwaran Krishnan, Niall J. English
Publié dans: The Journal of Physical Chemistry C, Numéro 122/46, 2018, Page(s) 26464-26471, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b08248

Insights into mechanochemical reactions at the molecular level: Simulated indentations of aspirin and meloxicam crystals

Auteurs: Michael Ferguson, Maria Silvina Moyano, Gareth Tribello, Deborah Crawford, Eduardo M. Bringa, Stuart James, Jorge Kohanoff, Mario G Del Popolo
Publié dans: Chemical Science, Numéro 10, 2019, Page(s) 2924-2929, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8sc04971h

Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration

Auteurs: Aaron Byrne, Eduardo Bringa, Mario Del Pópolo, Jorge Kohanoff, Vanesa Galassi, Niall English
Publié dans: International Journal of Molecular Sciences, Numéro 20/5, 2019, Page(s) 1123, ISSN 1422-0067
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms20051123

On the Mechanism of the Iodide?Triiodide Exchange Reaction in a Solid-State Ionic Liquid

Auteurs: Jo?s Grossi, Jorge J. Kohanoff, Niall J. English, Eduardo M. Bringa, Mario G. Del P?polo
Publié dans: The Journal of Physical Chemistry B, Numéro June 21 2017, 2017, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.7b01034

Molecular Explanation for the Abnormal Flux of Material into a Hot Spot in Ester Monolayers

Auteurs: Vanesa V. Galassi, Mario G. Del Popolo, Thomas M. Fischer, Natalia Wilke
Publié dans: The Journal of Physical Chemistry B, Numéro 121/22, 2017, Page(s) 5621-5632, ISSN 1520-6106
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcb.7b00949

Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer

Auteurs: Joaqu?n Klug, Diego Masone, Mario G. Del P?polo
Publié dans: RSC Adv., Numéro 7/49, 2017, Page(s) 30862-30869, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C7RA05359B

A systematic study via ab-initio MD of the effect solvation by room temperature ionic liquid has on the structure of a chromophore-titania interface

Auteurs: Aaron Byrne, Niall J. English
Publié dans: Computational Materials Science, Numéro 141, 2018, Page(s) 193-206, ISSN 0927-0256
Éditeur: Elsevier BV
DOI: 10.1016/j.commatsci.2017.08.047

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