ENACT SIGNED
Enhancing sustainable chemical technologies through the synergy of computer simulation and experiment
Total Cost €
0EC-Contrib. €
0Partnership
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0ENACT project word cloud
Explore the words cloud of the ENACT project. It provides you a very rough idea of what is the project "ENACT" about.
Project "ENACT" data sheet
The following table provides information about the project.
| Coordinator |
THE QUEEN'S UNIVERSITY OF BELFAST
Organization address contact info |
| Coordinator Country | United Kingdom [UK] |
| Project website | http://titus.phy.qub.ac.uk/enact/ |
| Total cost | 670˙500 € |
| EC max contribution | 670˙500 € (100%) |
| Programme |
1. H2020-EU.1.3.3. (Stimulating innovation by means of cross-fertilisation of knowledge) |
| Code Call | H2020-MSCA-RISE-2014 |
| Funding Scheme | MSCA-RISE |
| Starting year | 2015 |
| Duration (year-month-day) | from 2015-01-01 to 2018-12-31 |
Partnership
Take a look of project's partnership.
| # | ||||
|---|---|---|---|---|
| 1 | THE QUEEN'S UNIVERSITY OF BELFAST | UK (BELFAST) | coordinator | 504˙000.00 |
| 2 | UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN | IE (DUBLIN) | participant | 139˙500.00 |
| 3 | UNITED KINGDOM RESEARCH AND INNOVATION | UK (SWINDON) | participant | 27˙000.00 |
| 4 | SCIENCE AND TECHNOLOGY FACILITIES COUNCIL | UK (SWINDON) | participant | 0.00 |
| 5 | UNIVERSIDAD NACIONAL DE CUYO | AR (MENDOZA) | partner | 0.00 |
Map
Project objective
The main aim of the ENACT project is to combine computer simulation with materials synthesis and experimental characterization to optimize the design of liquid-phase systems for chemical technologies. By optimization, we understand an improvement in efficiency, sustainability and environmental impact. The quest for such processes is rapidly becoming a necessity in a global scale. Air pollution, energy shortages, and global warming are very serious matters, whose remediation we embrace here as an integral part of the research agenda.
This goal will be achieved by first gaining an understanding of the structural, dynamical, and thermodynamic properties of a variety of systems by means of computer simulation. This will allow us to tune their properties by modifying at will, in silico, the choice of materials and external conditions. This knowledge will be then transferred to the experimental partners who will synthesize and characterize the selected systems. If they do not perform as expected, or prove difficult or expensive to produce, a new computational cycle will be required. If they do work, simulation will be used again to fine-tune them. A particularly innovative aspect is that six independent themes will be tackled in parallel under a single umbrella, thus enabling the exchange of ideas and methods between them and paving the way to unexpected technologies arising from cross-fertilization between the various themes.
This programme will be accomplished with the participation of four institutions: QUB (UK), UCD (Ireland), ISIS (UK) and UNCUYO (Argentina) with complementary expertise in various aspects of materials modelling, synthesis and characterization. To exploit in an optimal way this distributed expertise, a generous scheme of training (School and Workshops) and secondments has been put in place for ESRs, with shorter visits of ERs. Outreach activities have been included to target the general public and businesses, for exploitation of results.
Deliverables
| Biomimetic selectivity | Documents, reports | 2019-07-23 09:10:53 |
| Progress Report II. | Documents, reports | 2019-07-23 09:10:53 |
| IL-MOF transport | Documents, reports | 2019-07-23 09:10:53 |
| Outreach | Other | 2019-07-23 09:10:53 |
| DSSC transport | Documents, reports | 2019-07-23 09:10:53 |
| Heat storage additives | Documents, reports | 2019-07-23 09:10:53 |
| Progress Report I. | Documents, reports | 2019-07-23 09:10:51 |
| Heat storage structure | Documents, reports | 2019-07-23 09:10:52 |
| Mechanochemistry mechanisms | Documents, reports | 2019-07-23 09:10:51 |
| DSSC structure | Documents, reports | 2019-07-23 09:10:51 |
| IL-MOF structure | Documents, reports | 2019-07-23 09:10:51 |
| Porous liquids thermodynamics | Documents, reports | 2019-07-23 09:10:51 |
| Biomimetic transport | Documents, reports | 2019-07-23 09:10:51 |
| Training techniques | Other | 2019-07-23 09:10:51 |
Take a look to the deliverables list in detail: detailed list of ENACT deliverables.
Publications
| year | authors and title | journal | last update |
|---|---|---|---|
| 2018 |
Jesús M. López MartÃ, Niall J. English, Mario G. Del Pópolo Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores’ passage to the fluid phase published pages: 19234-19239, ISSN: 1463-9076, DOI: 10.1039/C8CP00958A |
Physical Chemistry Chemical Physics 20/28 | 2019-07-23 |
| 2019 |
Aaron Byrne, Eduardo Bringa, Mario Del Pópolo, Jorge Kohanoff, Vanesa Galassi, Niall English Mechanisms of Iodide–Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration published pages: 1123, ISSN: 1422-0067, DOI: 10.3390/ijms20051123 |
International Journal of Molecular Sciences 20/5 | 2019-07-23 |
| 2018 |
Yogeshwaran Krishnan, Aaron Byrne, Niall English 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 published pages: 2570, ISSN: 1996-1073, DOI: 10.3390/en11102570 |
Energies 11/10 | 2019-07-23 |
| 2019 |
Michael Ferguson, Maria Silvina Moyano, Gareth Tribello, Deborah Crawford, Eduardo M. Bringa, Stuart James, Jorge Kohanoff, Mario G Del Popolo Insights into mechanochemical reactions at the molecular level: Simulated indentations of aspirin and meloxicam crystals published pages: , ISSN: 2041-6520, DOI: 10.1039/c8sc04971h |
Chemical Science | 2019-07-23 |
| 2018 |
Aaron Byrne, Yogeshwaran Krishnan, Niall J. English 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 published pages: 26464-26471, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b08248 |
The Journal of Physical Chemistry C 122/46 | 2019-07-23 |
| 2018 |
MatÃas A. Via, Mario G. Del Pópolo, Natalia Wilke Negative Dipole Potentials and Carboxylic Polar Head Groups Foster the Insertion of Cell-Penetrating Peptides into Lipid Monolayers published pages: 3102-3111, ISSN: 0743-7463, DOI: 10.1021/acs.langmuir.7b04038 |
Langmuir 34/9 | 2019-07-23 |
| 2018 |
JoaquÃn Klug, Carles Triguero, Mario G. Del Pópolo, Gareth A. Tribello Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes published pages: , ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.8b03661 |
The Journal of Physical Chemistry B 31/5/2018 | 2019-07-23 |
| 2015 |
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 Liquids with permanent porosity published pages: 216-220, ISSN: 0028-0836, DOI: 10.1038/nature16072 |
Nature 527/7577 | 2019-07-23 |
| 2017 |
Vanesa V. Galassi, Mario G. Del Popolo, Thomas M. Fischer, Natalia Wilke Molecular Explanation for the Abnormal Flux of Material into a Hot Spot in Ester Monolayers published pages: 5621-5632, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b00949 |
The Journal of Physical Chemistry B 121/22 | 2019-07-23 |
| 2018 |
Aaron Byrne, Niall J. English 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 published pages: 193-206, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2017.08.047 |
Computational Materials Science 141 | 2019-07-23 |
| 2016 |
Aaron Byrne, Niall J. English, Udo Schwingenschlögl, David F. Coker 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 published pages: 21-30, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.5b08964 |
The Journal of Physical Chemistry C 120/1 | 2019-07-23 |
| 2017 |
Jo?s Grossi, Jorge J. Kohanoff, Niall J. English, Eduardo M. Bringa, Mario G. Del P?polo On the Mechanism of the Iodide?Triiodide Exchange Reaction in a Solid-State Ionic Liquid published pages: , ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b01034 |
The Journal of Physical Chemistry B June 21 2017 | 2019-07-23 |
| 2017 |
Joaqu?n Klug, Diego Masone, Mario G. Del P?polo Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer published pages: 30862-30869, ISSN: 2046-2069, DOI: 10.1039/C7RA05359B |
RSC Adv. 7/49 | 2019-07-23 |
| 2018 |
MatÃas A. Via, JoaquÃn Klug, Natalia Wilke, Luis S. Mayorga, M. G. Del Pópolo The interfacial electrostatic potential modulates the insertion of cell-penetrating peptides into lipid bilayers published pages: 5180-5189, ISSN: 1463-9076, DOI: 10.1039/C7CP07243K |
Physical Chemistry Chemical Physics 20/7 | 2019-07-23 |
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