Search results for "mes"
showing 10 items of 23665 documents
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…
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble …
2015
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles …
Nonlinear response theory for Markov processes II: Fifth-order response functions
2017
The nonlinear response of stochastic models obeying a master equation is calculated up to fifth-order in the external field thus extending the third-order results obtained earlier (G. Diezemann, Phys. Rev. E{\bf 85}, 051502 (2012)). For sinusoidal fields the $5\om$-component of the susceptibility is computed for the model of dipole reorientations in an asymmetric double well potential and for a trap model with a Gaussian density of states. For most realizations of the models a hump is found in the higher-order susceptibilities. In particular, for the asymmetric double well potential model there are two characteristic temperature regimes showing the occurence of such a hump as compared to a …
Inelastic neutron scattering study of proton dynamics in Ca(OH)2 at 20 K
1995
Abstract Inelastic neutron scattering (INS) spectra of Ca(OH) 2 at 20 K are presented from 30 to 4000 cm −1 for a powder sample, from 30 to 12000 cm −1 for an oriented single-crystal. INS band splitting due to the lattice density-of-states is observed. Polarization effects reveal the orientation of atomic displacements for each mode and a new band assignment scheme is proposed. For the single-crystal, the v OH mode and overtones are observed. This oscillator shows only moderate anharmonicity. Spectrum simulation reveals that INS spectral intensities are not consistent with simple normal coordinates and harmonic force-fields for Ca(OH) 2 entities. A new dynamical model is proposed, including…
Effect of molecular Stokes shift on polariton dynamics
2021
When the enhanced electromagnetic field of a confined light mode interacts with photoactive molecules, the system can be driven into the regime of strong coupling, where new hybrid light-matter states, polaritons, are formed. Polaritons, manifested by the Rabi split in the dispersion, have shown potential for controlling the chemistry of the coupled molecules. Here, we show by angle-resolved steady-state experiments accompanied by multi-scale molecular dynamics simulations that the molecular Stokes shift plays a significant role in the relaxation of polaritons formed by organic molecules embedded in a polymer matrix within metallic Fabry-Pérot cavities. Our results suggest that in the case …
Model building on the non-factorisable type IIA T6/(Z4×ΩR) orientifold
2016
We construct global semi-realistic supersymmetric models with intersecting D6-branes on the non-factorisable orientifold . The non-factorisable structure gives rise to differences compared to the factorisable case: additional conditions for the three-cycles to be Lagrangian and extra constraints on the wrapping numbers for building fractional cycles.
Estimation des incertitudes de mesure sur bras polyarticulé portable par méthode de Monte Carlo
2013
International audience; Les bras polyarticulés portables ont progressivement évolué et sont de plus en plus utilisés dans l’industrie. Cependant, à l’heure actuelle, la traçabilité de ces dispositifs est difficile à effectuer et les incertitudes de mesures relatives à l’utilisation de ces appareils ne sont pas quantifiées. Le travail mené consiste à déterminer les incertitudes de mesures associées à la quantification, par un bras polyarticulé portable, des caractéristiques géométriques et dimensionnelles d’une pièce mécanique. Les travaux visant à élaborer un modèle d’incertitude de mesure, sont basés sur la méthode de Monte Carlo du supplément 1 du Guide pour l'expression de l'incertitude …
Determination of the chemical warfare agents Sarin, Soman and Tabun in natural waters employing fluorescent hybrid silica materials
2017
[EN] A novel mesoporous silica material containing boron-dipyrromethene (BODIPY) moieties (I) is employed for the detection of nerve agent simulants (NASs) and the organophosphate nerve or chemical warfare agents (CWAs) Sarin (GB), Soman (GD), and Tabun (GA) in aqueous environments. The reactive BODIPY dye with an optimum positioned hydroxyl group undergoes acylation reactions with phosph(on)ate substrates, yielding a bicyclic ring. Due to aggregation of the dyes in water, the sensitivity of the free dye in solution is very low. Only after immobilization of the BODIPY moieties into the silica substrates is aggregation inhibited and a sensitive determination of the NASs diethyl cyanophosphon…
Unveiling the Occurrence of Co(III) in NiCo Layered Electroactive Hydroxides: The Role of Distorted Environments
2020
Co- and Ni-based layered hydroxides constitute a unique class of two-dimensional inorganic materials with exceptional chemical diversity, physicochemical properties and outstanding performance as supercapacitors and overall water splitting catalysts. Recently, the occurrence of Co(III) in these phases has been proposed as a key factor that enhance their electrochemical performance. However, the origin of this centers and control over its contents remains as an open question. We employed the Epoxide Route to synthesize a whole set of α-NiCo layered hydroxides. The PXRD and XAS characterization alert about the occurrence of Co(III) as a consequence of the increment in the Ni content. DFT+U si…
High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band
2020
Abstract The ν 7 antisymmetric C–H stretching fundamental of c- C 3 H 2 + has been characterized in a cryogenic 22-pole ion trap by a novel type of action spectroscopy, in which the rovibrational excitation of c- C 3 H 2 + is detected as a slowing down of the low-temperature reaction c- C 3 H 2 + + H2 → C 3 H 3 + + H. Ninety-one rovibrational transitions with partly resolved fine structure doublets were measured in high resolution. Supported by high-level quantum chemical calculations, spectroscopic parameters were determined by fitting the observed lines with an effective Hamiltonian for an asymmetric rotor in a doublet electronic ground state, X ˜ A 1 2 , yielding a band origin at 3113.6…