Search results for "MPL"
showing 10 items of 21777 documents
Simulations of the effect of the contact energy levels on a simple model of a hot carrier cell
2016
In the present work, the performance of a simplified model of a hot carrier cell is examined at different energy levels of carrier collection. Incident photons, Monte Carlo generated by employing the ASTM G173-03 data set, are accounted for individually as they interact with the cell. It is assumed that the carriers can be collected ultra-fast, thus avoiding considering hot carrier thermalisation effects. Although the model is preliminary and lacking some mechanisms of hot carrier cells, it has been demonstrated that the present approach to modelling hot carrier solar cells can be developed into fully working models. Some effects of the absorption energy levels in the valence band have been…
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Communication: multireference equation of motion coupled cluster: a transform and diagonalize approach to electronic structure.
2014
The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalization spaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, …) out of the CAS. The methods are invariant to rotations of orbitals within their respective…
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
2012
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerati…
Adaptive Finite Temperature String Method in Collective Variables.
2017
Here we present a modified version of the on-the-fly string method for the localization of the minimum free energy path in a space of arbitrary collective variables. In the proposed approach the shape of the biasing potential is controlled by only two force constants, defining the width of the potential along the string and orthogonal to it. The force constants and the distribution of the string nodes are optimized during the simulation, improving the convergence. The optimized parameters can be used for umbrella sampling with a path CV along the converged string as the reaction coordinate. We test the new method with three fundamentally different processes: chloride attack to chloromethane…
Introducing Memory in Coarse-Grained Molecular Simulations
2021
[Image: see text] Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In…
Enhanced alignment and orientation of polar molecules by vibrational resonant adiabatic passage
2007
The authors show that polar molecules can be adiabatically aligned and oriented by laser pulses more efficiently when the laser frequencies are vibrationally resonant. The aligned molecules are found in a superposition of vibrational pendular states, each associated with the alignment of the rotor in one vibrational state. The authors construct the dressed potential associated with this mechanism. Values of detunings and field amplitudes are given to optimize the degree of alignment and orientation for the CO molecule.
Neutron imaging and tomography: Applications in food science
2018
International audience; Neutron imaging and tomography allow observing the structure of large objects (from few to hundred centimeters) at a resolution around 100 μm. This non-destructive method is based on the detection of the transmission of a neutron beam through an object in 2D (imaging) or 3D after rotating the sample (tomography). The components of the object attenuate the neutron beam differently, depending on their composition, and produce accurate pictures of objects which give information about their structure. Neutron imaging has been used for quality control purposes in industries (aircraft, motor engineering...), but also find application from materials sciences (fuel cells, li…
Les enjeux de la sécurité des objets connectés et applications de santé
2016
International audience; The challenges of security of connected objects and health applicationsThe market for connected objects and health applications is booming and is expected to be several billion euros in revenue in the coming years. Their development will have a similar impact to what we experienced with the development of internet earlier this century but even more it should disrupt the organization of our health system, profoundly change the management of care and revolutionize prevention, but it could also call into question medical confidentiality and protection of personal data. This article analyses the societal implications of OCS, the need for a dual medical and ethical evalua…
Catalytic epoxidation using dioxidomolybdenum(VI) complexes with tridentate aminoalcohol phenol ligands
2019
Reaction of the tridentate aminoalcohol phenol ligands 2,4-di-tert-butyl-6-(((2 hydroxyethyl)(methyl)amino)methyl)phenol (H2L1) and 2,4-di-tert-butyl-6-(((1-hydroxybutan-2-yl)amino)methyl)phenol (H2L2) with [MoO2(acac)2] in methanol solutions resulted in the formation of [MoO2(L1)(MeOH)] (1) and [MoO2(L2)(MeOH)] (3), respectively. In contrast, the analogous reactions in acetonitrile afforded the dinuclear complexes [Mo2O2(μ-O)2(L1)2] (2) and [Mo2O2(μ-O)2(L2)2] (4). The corresponding reactions with the potentially tetradentate ligand 3-((3,5-di-tert-butyl-2-hydroxybenzyl)(methyl)amino)propane-1,2-diol (H3L3) led to the formation of the mononuclear complex [MoO2(L3)(MeOH)] (5) in methanol whi…