Dear Colleague,

This is an invitation to submit a contribution for the Computational Astrochemistry (CompAstro) Workshop of the 19th International Conference on Computational Science and its Applications (ICCSA 2019, www.iccsa.orghttp://www.iccsa.org/ ) to be held on July 1 - 4, 2019 in Saint Petersburg (Russia). The format of the CompAstro Workshop is peculiar, as it does not feature a list of pre-selected invited speakers. Rather, the oral contributions will be selected only from the submitted papers. Please note that the submission of a short paper (and not of the mere abstract) is required by the deadline indicated in the ICCSA webpage (the deadline for submission might vary with respect to that originally indicated, presumably it will extend up to the end of March).

All accepted papers will be included in the Springer Lecture Notes in Computer Science (LNCS, http://www.springer.com/gp/computer-science/lncs) series and indexed by Scopus, EI Engineering Index, Thomson Reuters Conference Proceedings Citation Index (included in ISI Web of Science), and several other indexing services. The papers will contain linked references, XML versions and citable DOI numbers. Submitted papers will be subject to stringent peer review by at least three experts and carefully evaluated based on originality, significance, technical soundness, and clarity of exposition.

DESCRIPTION OF THE WORKSHOP

Since their first detection, the presence of relatively complex molecules in the interstellar medium, ISM, has posed the question of how they are formed. The harsh chemical environments of interstellar clouds (namely, very low temperature and very low number density), indeed, challenge the common notions that chemical synthesis requires energy to promote the weakening of the reactant bonds and frequent collisions to increase the number of reactive encounters. Since 1% of interstellar clouds is composed by small silicates or vitreous carbonaceous particles, interstellar grains covered by icy mantles are also invoked to play an important role in synthesizing interstellar molecules by acting as interstellar catalysts. One important drawback of astrochemical models, which include several thousands of molecular processes, is due to the uncertainty associated with the parameters which are used to quantitatively account for the importance of every step: many of those processes have never been investigated in laboratory experiments, many others have been investigated but under experimental conditions that do not reproduce the interstellar ones (either regarding the temperature or the pressure). For gas-phase reactions of the first kind, rate coefficients and their temperature dependence are mainly estimated with some chemical intuition or by drawing analogies with similar known processes. Small details in the molecular structure and in the potential energy surfaces, however, can induce a huge change in the chemical behavior and reasoning by analogy can cause severe mistakes. In the second case, the values obtained as a function of the temperature in a T range that does not encompass those of relevance in ISM are used, but this can also be very risky as a change in the reaction mechanism can alter the temperature dependence in non-Arrhenius reactions. The case of grain-chemistry simulation in laboratory experiments is even more complex, as no experiments are able to reproduce the size of interstellar particles, the exact composition of the grain icy mantle and the flux of particles and/or photons impinging on the grains. A theoretical characterization at the atomic/molecular level can help in extrapolating experimental data at the conditions of ISM or in estimating in a reliable way the kinetic parameters (e.g. cross sections, rate constants, branching ratios) associated with reactions that cannot be investigated in laboratory experiments. These theoretical characterizations, once used to interpret and understand the laboratory data, can assist in the extrapolation to the actual ISM conditions. When laboratory data are not available, instead, they can provide a reliable estimate of the relative parameters. In conclusion, a thorough theoretical characterization can be pivotal to the understanding of chemistry in space either in the presence or absence of experimental data. All these topics are covered by computational astrochemistry, which forms the subject of the present workshop.

The themes of the Workshop include (but are not limited to):

* Potential energy surfaces of reactions relevant in astrochemistry * Thermochemistry of reactions relevant in astrochemistry * Calculation of kinetic parameters associated with reactions relevant in astrochemistry * Modelling dust and icy grain structures and properties * Modelling processes at the grain surfaces * Theory for spectroscopy * Astrochemical models

Organizers: Marzio Rosi - marzio.rosi@unipg.itmailto:marzio.rosi@unipg.it (Università degli Studi di Perugia),

Dimitrios Skouteris – d.skouteris@master-up.itmailto:d.skouteris@master-up.it (Master-up, Perugia),

Fanny Vazart – fanny.vazart@univ-grenoble-alpes.frmailto:fanny.vazart@univ-grenoble-alpes.fr (Université Grenoble Alpes),

Albert Rimola - Albert.Rimola@uab.catmailto:Albert.Rimola@uab.cat (Universitat Autònoma de Barcelona)

Program Committee Members:

Nadia Balucani, Università degli Studi di Perugia, nadia.balucani@unipg.itmailto:nadia.balucani@unipg.it;

Cecilia Ceccarelli, Université Grenoble Alpes, cecilia.ceccarelli@univ-grenoble-alpes.frmailto:cecilia.ceccarelli@univ-grenoble-alpes.fr;

Stefano Falcinelli, Università degli Studi di Perugia, stefano.falcinelli@unipg.itmailto:stefano.falcinelli@unipg.it;

Piero Ugliengo, Università degli Studi di Torino, piero.ugliengo@unito.itmailto:piero.ugliengo@unito.it;

Daniela Ascenzi, Università degli Studi di Trento, daniela.ascenzi@unitn.itmailto:daniela.ascenzi@unitn.it

INFORMATION ABOUT THE ICCSA CONFERENCE

The 19th International Conference on Computational Science and its Applications (ICCSA 2019) will be held on July 1 - 4, 2019 in Saint Petersburg, Russia in collaboration with the Saint Petersburg University, Russia.

ICCSA 2019 will be the next event in a series of highly successful International Conferences on Computational Science and Its Applications (ICCSA), previously held in Melbourne, Australia (2018), Trieste, Italy (2017), Beijing. China (2016), Banff, Canada (2015), Guimaraes, Portugal (2014), Ho Chi Minh City, Vietnam (2013), Salvador de Bahia, Brazil (2012), Santander, Spain (2011), Fukuoka, Japan (2010), Suwon, Korea (2009), Perugia, Italy (2008), Kuala Lumpur, Malaysia (2007), Glasgow, UK (2006), Singapore (2005), Assisi, Italy (2004), Montreal, Canada (2003), and (as ICCS) in Amsterdam, The Netherlands (2002) and San Francisco, USA (2001). The first ICCSA conference was co-organized by C.J.K. Tan (UK) and M. Gavrilova (U of Calgary, Canada) in 2003.

Computational Science is a main pillar of most of the present research, industrial and commercial activities and plays a unique role in exploiting Information and Communication Technologies as innovative technologies.

The ICCSA Conference offers a real opportunity to discuss new issues, tackle complex problems and find advanced enabling solutions able to shape new trends in Computational Science.

Submitted papers will be subject to stringent peer review by at least three experts and carefully evaluated based on originality, significance, technical soundness, and clarity of exposition.

All accepted papers will be included in the Springer Lecture Notes in Computer Science (LNCS)http://www.springer.com/computer/lncs?SGWID=0-164-0-0-0 series and indexed by Scopus, EI Engineering Index, Thomson Reuters Conference Proceedings Citation Index (included in ISI Web of Science), and several other indexing services. The papers will contain linked references, XML versions and citable DOI numbers.

The conference is organized in cooperation with:

Saint Petersburg Universityhttp://english.spbu.ru/, Russia

The conference is proudly sponsored by:

http://www.monash.edu.au/ University of Perugiahttp://www.unipg.it/, Italyhttp://www.monash.edu.au/

University of Basilicatahttp://www.unibas.it/, Italy

Monash Universityhttp://www.monash.edu.au/, Australia

Kyushu Sangyo Universityhttp://www.kyusan-u.ac.jp/E/, Japan

University of Minhohttp://www.uminho.pt/en/home_en, Portugal