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

Total Cost €


EC-Contrib. €






 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.

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

Project "ENACT" data sheet

The following table provides information about the project.


Organization address
postcode: BT7 1NN

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
 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


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    THE QUEEN'S UNIVERSITY OF BELFAST UK (BELFAST) coordinator 504˙000.00


 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.


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.


year authors and title journal last update
List of publications.
2018 Jesús M. López Martí, 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 Matías 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 Joaquín 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 Matías A. Via, Joaquín 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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