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ENACT SIGNED

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

ENACT 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.

paving pollution shortages remediation silico place expensive uk simulation global thermodynamic warming scheme tackled cross argentina synthesize improvement public characterization technologies visits participation optimize difficult umbrella transferred computational single put optimal perform structural again esrs six businesses ideas materials workshops dynamical understand serious parallel cycle chemical prove enact ucd expertise modifying complementary quest training optimization environmental shorter matters embrace unexpected school arising qub ireland themes first fertilization isis efficiency secondments exchange ers independent gaining air agenda fine integral innovative computer distributed uncuyo external outreach variety liquid sustainability experimental synthesis generous combine energy tune accomplished

Project "ENACT" data sheet

The following table provides information about the project.

Coordinator	THE QUEEN'S UNIVERSITY OF BELFAST Organization address address: UNIVERSITY ROAD LANYON BUILDING city: BELFAST postcode: BT7 1NN website: www.qub.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
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.

#	participants	country	role	EC contrib. [€]
1	THE QUEEN'S UNIVERSITY OF BELFAST THE QUEEN'S UNIVERSITY OF BELFAST Organization address address: UNIVERSITY ROAD LANYON BUILDING city: BELFAST postcode: BT7 1NN website: www.qub.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (BELFAST)	coordinator	504˙000.00
2	UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN Organization address address: BELFIELD city: DUBLIN postcode: 4 website: www.ucd.ie contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IE (DUBLIN)	participant	139˙500.00
3	UNITED KINGDOM RESEARCH AND INNOVATION UNITED KINGDOM RESEARCH AND INNOVATION Organization address address: POLARIS HOUSE NORTH STAR AVENUE city: SWINDON postcode: SN2 1FL website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (SWINDON)	participant	27˙000.00
4	SCIENCE AND TECHNOLOGY FACILITIES COUNCIL SCIENCE AND TECHNOLOGY FACILITIES COUNCIL Organization address address: Polaris House North Star Avenue city: SWINDON postcode: SN2 1SZ website: www.scitech.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (SWINDON)	participant	0.00
5	UNIVERSIDAD NACIONAL DE CUYO UNIVERSIDAD NACIONAL DE CUYO Organization address address: PARQUE GENERAL SAN MARTIN S/N city: MENDOZA postcode: 5500 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	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

List of 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

List of publications.
year	authors and title	journal	last update
2018	JesÃºs M. LÃ³pez MartÃ, Niall J. English, Mario G. Del PÃ³polo Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates poresâ€™ 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 PÃ³polo, Jorge Kohanoff, Vanesa Galassi, Niall English Mechanisms of Iodideâ€“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 PÃ³polo, 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 PÃ³polo, 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 PÃ³polo, Gavin Melaugh, Rebecca L. Greenaway, Klaus RÃ¤tzke, TÃ¶njes 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 SchwingenschlÃ¶gl, 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 PÃ³polo 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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