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5 Complex Reactive Applications: A Forward Look to Open Science
infrastructures, etc.) will lead to a better management of data collected or produced
by these facilities and resources.
Other important characteristics of the openness measures of the project are impact
and dissemination that will leverage on the handling the whole data life cycle from primary experimental data to annotated simulation data. Metadata annotation employing
a standardized markup format and corresponding ontologies will enable the molecular science community to handle the plenitude of data and formats. A distributed
storage infrastructure will host the data and make it available persistently to the community through the usage of EUDAT B2xx and MASi services. Data will be curated
by the related use-case as will be specified in an ad hoc agreement. Hence not only
the data itself will be available for the scientific community but also the protocols
used to generate it, largely improving reproducibility and reusability.
The project will run specific activities to disseminate and exploit projects results.
The involvement of SMEs and since long active associations will allow to put on
a solid ground such aspect by setting up the strategies to guarantee the maximum
impact and sustainability beyond the project lifetime. Moreover, the requirements
coming from the project partners will be regularly collected and analyzed by the
project technical management to ensure that the requirements are adequately prioritized in the development technical plans, thus maximizing the interoperability
with the existing e-infrastructures. Besides, the technical effort to streamline the
adoption of the RI products by other communities a sustainable exploitation of the
outcomes is only assured if the research communities use them. Any networking
strategy addressed to expanding the user base of the RI products among research
communities and private companies needs to take into consideration the organizational possibilities and constraints of the research sector. The consortium here counts
on the strong support of the different and well-established research institutions plus,
as well, of a pool of SMEs which will act as conduit of the new services toward those
communities outside the project initiative.
An important level of trans-community services is the one more concerned with
the transfer of molecular science achievements to innovation and societal grand
challenges. Possible services of this type are as follows:
• Accurate multiscale modeling of smart energy carriers in combustion, energy storage, space missions, and bioinorganic chemistry, using ab initio and empirically
parametrized kinetic data;
• Computational design of materials and supramolecular phenomenologies (like
clathrate hydrates capture of gases and the properties of ionic liquids), automatic
parameterization of molecular dynamics force fields; and
• Handling of extended databases for the investigation of the structure and processes
of complex molecular systems relevant to pharmacology, medicinal and biological
systems. These services can replace existing services with other ad hoc designed
properties.
Finally, another level of vital importance, trans-community services is the one
concerned with the management of distributed knowledge to the end of supporting
rationalization, dissemination, and education related to CMMST sciences and tech-
5 Complex Reactive Applications: A Forward Look to Open Science
infrastructures, etc.) will lead to a better management of data collected or produced
by these facilities and resources.
Other important characteristics of the openness measures of the project are impact
and dissemination that will leverage on the handling the whole data life cycle from primary experimental data to annotated simulation data. Metadata annotation employing
a standardized markup format and corresponding ontologies will enable the molecular science community to handle the plenitude of data and formats. A distributed
storage infrastructure will host the data and make it available persistently to the community through the usage of EUDAT B2xx and MASi services. Data will be curated
by the related use-case as will be specified in an ad hoc agreement. Hence not only
the data itself will be available for the scientific community but also the protocols
used to generate it, largely improving reproducibility and reusability.
The project will run specific activities to disseminate and exploit projects results.
The involvement of SMEs and since long active associations will allow to put on
a solid ground such aspect by setting up the strategies to guarantee the maximum
impact and sustainability beyond the project lifetime. Moreover, the requirements
coming from the project partners will be regularly collected and analyzed by the
project technical management to ensure that the requirements are adequately prioritized in the development technical plans, thus maximizing the interoperability
with the existing e-infrastructures. Besides, the technical effort to streamline the
adoption of the RI products by other communities a sustainable exploitation of the
outcomes is only assured if the research communities use them. Any networking
strategy addressed to expanding the user base of the RI products among research
communities and private companies needs to take into consideration the organizational possibilities and constraints of the research sector. The consortium here counts
on the strong support of the different and well-established research institutions plus,
as well, of a pool of SMEs which will act as conduit of the new services toward those
communities outside the project initiative.
An important level of trans-community services is the one more concerned with
the transfer of molecular science achievements to innovation and societal grand
challenges. Possible services of this type are as follows:
• Accurate multiscale modeling of smart energy carriers in combustion, energy storage, space missions, and bioinorganic chemistry, using ab initio and empirically
parametrized kinetic data;
• Computational design of materials and supramolecular phenomenologies (like
clathrate hydrates capture of gases and the properties of ionic liquids), automatic
parameterization of molecular dynamics force fields; and
• Handling of extended databases for the investigation of the structure and processes
of complex molecular systems relevant to pharmacology, medicinal and biological
systems. These services can replace existing services with other ad hoc designed
properties.
Finally, another level of vital importance, trans-community services is the one
concerned with the management of distributed knowledge to the end of supporting
rationalization, dissemination, and education related to CMMST sciences and tech-