5.4 Toward an Open Molecular Science
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imaging techniques to study the dynamics, stereo-dynamics, and quantum control of
molecular processes including molecular photodissociation and photochemistry and
bimolecular reactive and inelastic collisions and material science with lasers. Complementary to experiments researchers will run simulations to study the dynamics
of elementary molecular processes using electronic structure calculation software
(MOLPRO, MOLCAS, and GAUSSIAN).
use-case 3: Plasma in nonequilibrium conditions. Plasma phenomena in nonequilibrium conditions are currently being experimentally and theoretically studied at the
Beyond Nano RI to obtain an efficient use of energy in different applications. The
modeling team complements the experimental investigation of plasma by revealing
details impossible or very difficult to access in the experimental approach. To solve
Boltzmann transport equations (BTE), deterministic (state-to-state molecular dynamics) and stochastic methods packages such as DSMC (direct simulation Monte Carlo)
and PIC (Particle-in-Cell) will be ported to the RECAS computational infrastructure.
The following in-house developed simulation packages: PLASMA-FLU (plasma
simulation), PIC, DSMC, and EPDA (elementary processes data aggregator) will
ported to the RI.
use-case 4: Spectrum of metal complexes. Experimentalists will record nonlinear
and time-resolved spectra of metal complexes using X-ray absorption, flash laser and
linear and time-resolved spectroscopy and compare the results with simulated spectra
to find the best matching molecular structure. Computational Chemists will explore
the phase space running atomistic simulations for computing free energy surfaces.
They will analyze simulation data of metal complexes complementing experiments
for vibrational and electronic spectroscopic properties in different environments.
There are further simulations related to experiments investigating ground and excited
electronic states under controlled conditions of temperature and pressure using linear
and time-resolved spectroscopy. These simulations will use NWChem, Gaussian,
ORCA, Jaguar, MOPAC, DFTB+, and MNDO99.
use-case 5: Renewable energy storage as chemicals. This use-case will leverage on
design of complex kinetic systems involving gas and solid state catalyzed processes
using efficiency parameters derived from ab initio studies checked against highly
detailed measurements of the corresponding elementary gas phase processes obtained
from molecular beam–beam and beam gas experiments. The measurements will
also utilize a prototype industrial apparatus, built by a consortium of SMEs to use
energy from renewable sources to produce methane from CO 2 and store it in forms
easy and safe to transport. The complex kinetics simulations will make use of the
ZACROS code complemented by the evaluation of the dynamical properties using the
following software packages: APH3D (both time dependent and time independent),
ABC, RWAVEPR, and VENUS.
use-case 6: Cleaner combustion. This use-case will focus on design of smart
energy carriers based on the COST SMARTCATS proposal to increase fuel flexibility and carbon efficiency of energy production and to support distributed energy
generation strategies by bringing together numerical and diagnostic tools. The experimental RI ranges from elementary reactors (sodium-cooled fast and plug flow reactor) and to complex systems (engine and cyclonic burners) enhanced by analytical
185
imaging techniques to study the dynamics, stereo-dynamics, and quantum control of
molecular processes including molecular photodissociation and photochemistry and
bimolecular reactive and inelastic collisions and material science with lasers. Complementary to experiments researchers will run simulations to study the dynamics
of elementary molecular processes using electronic structure calculation software
(MOLPRO, MOLCAS, and GAUSSIAN).
use-case 3: Plasma in nonequilibrium conditions. Plasma phenomena in nonequilibrium conditions are currently being experimentally and theoretically studied at the
Beyond Nano RI to obtain an efficient use of energy in different applications. The
modeling team complements the experimental investigation of plasma by revealing
details impossible or very difficult to access in the experimental approach. To solve
Boltzmann transport equations (BTE), deterministic (state-to-state molecular dynamics) and stochastic methods packages such as DSMC (direct simulation Monte Carlo)
and PIC (Particle-in-Cell) will be ported to the RECAS computational infrastructure.
The following in-house developed simulation packages: PLASMA-FLU (plasma
simulation), PIC, DSMC, and EPDA (elementary processes data aggregator) will
ported to the RI.
use-case 4: Spectrum of metal complexes. Experimentalists will record nonlinear
and time-resolved spectra of metal complexes using X-ray absorption, flash laser and
linear and time-resolved spectroscopy and compare the results with simulated spectra
to find the best matching molecular structure. Computational Chemists will explore
the phase space running atomistic simulations for computing free energy surfaces.
They will analyze simulation data of metal complexes complementing experiments
for vibrational and electronic spectroscopic properties in different environments.
There are further simulations related to experiments investigating ground and excited
electronic states under controlled conditions of temperature and pressure using linear
and time-resolved spectroscopy. These simulations will use NWChem, Gaussian,
ORCA, Jaguar, MOPAC, DFTB+, and MNDO99.
use-case 5: Renewable energy storage as chemicals. This use-case will leverage on
design of complex kinetic systems involving gas and solid state catalyzed processes
using efficiency parameters derived from ab initio studies checked against highly
detailed measurements of the corresponding elementary gas phase processes obtained
from molecular beam–beam and beam gas experiments. The measurements will
also utilize a prototype industrial apparatus, built by a consortium of SMEs to use
energy from renewable sources to produce methane from CO 2 and store it in forms
easy and safe to transport. The complex kinetics simulations will make use of the
ZACROS code complemented by the evaluation of the dynamical properties using the
following software packages: APH3D (both time dependent and time independent),
ABC, RWAVEPR, and VENUS.
use-case 6: Cleaner combustion. This use-case will focus on design of smart
energy carriers based on the COST SMARTCATS proposal to increase fuel flexibility and carbon efficiency of energy production and to support distributed energy
generation strategies by bringing together numerical and diagnostic tools. The experimental RI ranges from elementary reactors (sodium-cooled fast and plug flow reactor) and to complex systems (engine and cyclonic burners) enhanced by analytical