186
5 Complex Reactive Applications: A Forward Look to Open Science
chemistry techniques (GC/MS, HPLC) and advanced optical diagnostics (spectroscopic and laser-induced fluorescence (LIF) measurements). The simulations based
on CRECK, Pope, ANOVA (variance analysis), and Tukey or Dunnett modeling
software to complement the experiments by validating the experimental results and
optimizing the combustion process.
use-case 7: Secure, clean, and efficient energy production: low carbon technologies. This use-case will develop market affordable, cost-effective and resource efficient solutions for the energy system based on low-carbon technologies through
the CMAST virtual laboratory by designing new materials at the nanoscale level,
combining experimental and numerical results and speeding up the production of
specialized nanomaterials for energy applications. Computer modeling technologies
will be used to reveal the microscopic origin of macroscopic properties and will be
exploited for both increasing the efficiency of devices producing and storing energy
and for lowering the quantity of needed raw materials. The use-case will focus on
materials for PV, hydrogen and nuclear technologies in order to enhance their chemical properties at the interface.
use-case 8: Optimization of biodiesel production. This use-case will investigate
kinetic and thermodynamic parameters of high complexity associated with biodiesel
synthesis. The related transesterification reactions involving plant oils and methanol
in a strongly alkaline medium will be simulated using QM/MM multiscale and the
empirical valence bond (EVB) method using MOLARIS, Q, and GAUSSIAN. The
use-case will use computer cluster and experimental equipment for kinetic studies.
The use-case fits the societal challenge Competitive low-carbon energy. The simulations produce a large volume of complex and diverse data including experimental
kinetic parameters, trajectories and rheological information that requires new protocols for data storage, sharing, and analysis.
5.5 The Innovativity of the Open Science Design
5.5.1 Service Layers and Data Storage
At present, the various chemistry subdomains carry out their own computational
researches like a dispersed archipelago rather than like a networked open system of
specialties. The consequences of this situation are as follows:
• Researchers of one subdomain are unable to access facilities and research products
of other subdomains (or it is too complicated to use them) with this applying often
also to researchers of the same subdomain when this is reasonably large.
• Research facilities are often underdimensioned for the use by the whole community while, because of a too much local nature of the management they are also
underutilized.
5 Complex Reactive Applications: A Forward Look to Open Science
chemistry techniques (GC/MS, HPLC) and advanced optical diagnostics (spectroscopic and laser-induced fluorescence (LIF) measurements). The simulations based
on CRECK, Pope, ANOVA (variance analysis), and Tukey or Dunnett modeling
software to complement the experiments by validating the experimental results and
optimizing the combustion process.
use-case 7: Secure, clean, and efficient energy production: low carbon technologies. This use-case will develop market affordable, cost-effective and resource efficient solutions for the energy system based on low-carbon technologies through
the CMAST virtual laboratory by designing new materials at the nanoscale level,
combining experimental and numerical results and speeding up the production of
specialized nanomaterials for energy applications. Computer modeling technologies
will be used to reveal the microscopic origin of macroscopic properties and will be
exploited for both increasing the efficiency of devices producing and storing energy
and for lowering the quantity of needed raw materials. The use-case will focus on
materials for PV, hydrogen and nuclear technologies in order to enhance their chemical properties at the interface.
use-case 8: Optimization of biodiesel production. This use-case will investigate
kinetic and thermodynamic parameters of high complexity associated with biodiesel
synthesis. The related transesterification reactions involving plant oils and methanol
in a strongly alkaline medium will be simulated using QM/MM multiscale and the
empirical valence bond (EVB) method using MOLARIS, Q, and GAUSSIAN. The
use-case will use computer cluster and experimental equipment for kinetic studies.
The use-case fits the societal challenge Competitive low-carbon energy. The simulations produce a large volume of complex and diverse data including experimental
kinetic parameters, trajectories and rheological information that requires new protocols for data storage, sharing, and analysis.
5.5 The Innovativity of the Open Science Design
5.5.1 Service Layers and Data Storage
At present, the various chemistry subdomains carry out their own computational
researches like a dispersed archipelago rather than like a networked open system of
specialties. The consequences of this situation are as follows:
• Researchers of one subdomain are unable to access facilities and research products
of other subdomains (or it is too complicated to use them) with this applying often
also to researchers of the same subdomain when this is reasonably large.
• Research facilities are often underdimensioned for the use by the whole community while, because of a too much local nature of the management they are also
underutilized.