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

Deliverables

IL-MOF transport

Understanding of mass and charge transport mechanisms inside the MOF

Progress Report I.

Report on the project's progress.

IL-MOF structure

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 oxide/dye/ionic 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 CNT-water and Titania-water 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

Searching for OpenAIRE data...

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

Author(s): Aaron Byrne, Niall J. English, Udo Schwingenschlögl, David F. Coker
Published in: The Journal of Physical Chemistry C, Issue 120/1, 2016, Page(s) 21-30, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.5b08964

Liquids with permanent porosity

Author(s): 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
Published in: Nature, Issue 527/7577, 2015, Page(s) 216-220, ISSN 0028-0836
DOI: 10.1038/nature16072

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

Author(s): Joaquín Klug, Carles Triguero, Mario G. Del Pópolo, Gareth A. Tribello
Published in: The Journal of Physical Chemistry B, Issue 31/5/2018, 2018, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.8b03661

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

Author(s): Matías A. Via, Mario G. Del Pópolo, Natalia Wilke
Published in: Langmuir, Issue 34/9, 2018, Page(s) 3102-3111, ISSN 0743-7463
DOI: 10.1021/acs.langmuir.7b04038

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

Author(s): Matías A. Via, Joaquín Klug, Natalia Wilke, Luis S. Mayorga, M. G. Del Pópolo
Published in: Physical Chemistry Chemical Physics, Issue 20/7, 2018, Page(s) 5180-5189, ISSN 1463-9076
DOI: 10.1039/C7CP07243K

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

Author(s): Jesús M. López Martí, Niall J. English, Mario G. Del Pópolo
Published in: Physical Chemistry Chemical Physics, Issue 20/28, 2018, Page(s) 19234-19239, ISSN 1463-9076
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

Author(s): Yogeshwaran Krishnan, Aaron Byrne, Niall English
Published in: Energies, Issue 11/10, 2018, Page(s) 2570, ISSN 1996-1073
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

Author(s): Aaron Byrne, Yogeshwaran Krishnan, Niall J. English
Published in: The Journal of Physical Chemistry C, Issue 122/46, 2018, Page(s) 26464-26471, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b08248

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

Author(s): Michael Ferguson, Maria Silvina Moyano, Gareth Tribello, Deborah Crawford, Eduardo M. Bringa, Stuart James, Jorge Kohanoff, Mario G Del Popolo
Published in: Chemical Science, Issue 10, 2019, Page(s) 2924-2929, ISSN 2041-6520
DOI: 10.1039/c8sc04971h

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

Author(s): Aaron Byrne, Eduardo Bringa, Mario Del Pópolo, Jorge Kohanoff, Vanesa Galassi, Niall English
Published in: International Journal of Molecular Sciences, Issue 20/5, 2019, Page(s) 1123, ISSN 1422-0067
DOI: 10.3390/ijms20051123

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

Author(s): Jo?s Grossi, Jorge J. Kohanoff, Niall J. English, Eduardo M. Bringa, Mario G. Del P?polo
Published in: The Journal of Physical Chemistry B, Issue June 21 2017, 2017, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.7b01034

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

Author(s): Vanesa V. Galassi, Mario G. Del Popolo, Thomas M. Fischer, Natalia Wilke
Published in: The Journal of Physical Chemistry B, Issue 121/22, 2017, Page(s) 5621-5632, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.7b00949

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

Author(s): Joaqu?n Klug, Diego Masone, Mario G. Del P?polo
Published in: RSC Adv., Issue 7/49, 2017, Page(s) 30862-30869, ISSN 2046-2069
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

Author(s): Aaron Byrne, Niall J. English
Published in: Computational Materials Science, Issue 141, 2018, Page(s) 193-206, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2017.08.047