Deliverables
Understanding of mass and charge transport mechanisms inside the MOF
Progress Report I.Report on the projects progress
IL-MOF structureUnderstanding of fluid structure and interaction of IL with MOF internal surface and the effect of confinement on ionic mobility
Biomimetic transportUnderstanding dielectric properties and permeability of membranes and role of water later
DSSC structureUnderstanding of the structure of the oxidedyeionic liquids interface and determination of electronic structure and electron injection rates
DSSC transportUnderstanding of charge transport mechanisms in IL and oxide
Biomimetic selectivityUnderstanding ionic selectivity through membranes
Heat storage structureUnderstanding of structure and heat transport processes in the CNTwater and Titaniawater interface
Porous liquids thermodynamicsUnderstanding of the thermodynamics of porous liquids loaded with gas and not
Heat storage additivesUnderstanding role of base fluids and surfactants in CNT
Progress Report II.Report on the project's progress.
Mechanochemistry mechanismsUnderstanding reaction mechanisms in mechanochemical reactions
Engagement with general public, industry and government
Training techniquesTraining in computational methods and experiment awareness for all ESRs
Publications
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcc.5b08964
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
Publisher:
Nature Publishing Group
DOI:
10.1038/nature16072
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcb.8b03661
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.langmuir.7b04038
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
Publisher:
Royal Society of Chemistry
DOI:
10.1039/C7CP07243K
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
Publisher:
Royal Society of Chemistry
DOI:
10.1039/C8CP00958A
Author(s):
Yogeshwaran Krishnan, Aaron Byrne, Niall English
Published in:
Energies, Issue 11/10, 2018, Page(s) 2570, ISSN 1996-1073
Publisher:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/en11102570
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcc.8b08248
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
Publisher:
Royal Society of Chemistry
DOI:
10.1039/c8sc04971h
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
Publisher:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/ijms20051123
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcb.7b01034
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
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpcb.7b00949
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
Publisher:
Royal Society of Chemistry
DOI:
10.1039/C7RA05359B
Author(s):
Aaron Byrne, Niall J. English
Published in:
Computational Materials Science, Issue 141, 2018, Page(s) 193-206, ISSN 0927-0256
Publisher:
Elsevier BV
DOI:
10.1016/j.commatsci.2017.08.047
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