Search results for "SCA"

Experimental investigation of the effect of moisture on the acoustic properties of lightweight substrates used in green envelopes

2021

International audience; Substrates are used in green walls and roofs to supply air and water to the roots of the growing plants. These substrates are porous with micropores which store water and macropores which facilitate drainage and air entry. Effect of moisture on acoustic absorption is studied for two lightweight substrates: coir dust and perlite. Measurement of dry and moistened substrates are conducted to evaluate their effective speed of sound, attenuation, characteristic impedance, compressibility and density between 100 Hz and 1000 Hz using an impedance tube and the three microphone-two load method. Effect of moisture on these quantities is found to depend strongly upon the intera…

2020

Desulfurization of hydrocarbons is an important step in the processing of petroleum products, which requires an accurate and robust method for the sulfur-containing component evaluation. On the other hand, sulfur-containing heteroatomic hydrocarbon additives are harmful for people and the environment. Therefore, it is advantageous to conduct laboratory tests at low volumes to reduce doses of exposure of sulfur-containing vapors to the personnel. Microfluidics is an emerging platform that provides an advantage to operate with low volumes. The microfluidic dielectric spectroscopy approach is proposed in the current contribution as a platform for determination of the concentration of polar het…

Towards highly accurate ab initio thermochemistry of larger systems: benzene.

2011

The high accuracy extrapolated ab initio thermochemistry (HEAT) protocol is applied to compute the total atomization energy (TAE) and the heat of formation of benzene. Large-scale coupled-cluster calculations with more than 1500 basis functions and 42 correlated electrons as well as zero-point energies based on full cubic and (semi)diagonal quartic force fields obtained with the coupled-cluster singles and doubles with perturbative treatment of the triples method and atomic natural orbital (ANO) triple- and quadruple-zeta basis sets are presented. The performance of modifications to the HEAT scheme and the scaling properties of its contributions with respect to the system size are investiga…

Laser-induced enhancement of tunneling in NHD2

2012

We apply and explore techniques aiming at enhancing the tunneling by laser fields, originally developed for a one-dimensional model, to a complete six-dimensional vibrational model of the inversion motion in NHD(2). The computational study is performed with the multi-configuration time-dependent Hartree method. Assuming an ideal three-dimensional alignment we obtain a driven tunneling time twenty times smaller than the natural one, in rather good agreement with an oversimplified three-state model. In the case of one-dimensional alignment, a linearly polarized field leads to a poor enhancement of the tunneling probability, after averaging over the rotation about the alignment axis, whereas a…

Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited

2017

Calculations of the first bond dissociation energies (FBDEs) and other molecular properties of M(CO)6, where M = Mo, W, and Sg, have been performed using a variety of nonrelativistic and relativistic methods, such as ZORA-DFT, X2c+AMFI-CCSD(T), and Dirac–Coulomb density functional theory. The aim of the study is to assist experiments on the measurements of the FBDE of Sg(CO)6. We have found that, different from the results published earlier, the metal–CO bond in Sg(CO)6 should be weaker than that in W(CO)6. A comparison of the relativistic and nonrelativistic FBDE values, as well as molecular orbital and vibrational frequency analyses within both the nonrelativistic and relativistic approac…

Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness.

2017

We present a detailed study of the parameter dependence of force probe molecular dynamics (FPMD) simulations. Using a well studied calix[4]arene catenane dimer as a model system, we systematically vary the pulling velocity and the stiffness of the applied external potential. This allows us to investigate how the results of pulling simulations operating in the constant velocity mode (force-ramp mode) depend on the details of the simulation setup. The system studied has the further advantage of showing reversible rebinding meaning that we can monitor the opening and the rebinding transition. Many models designed to extract kinetic information from rupture force distributions work in the limit…

Data Reweighting in Metadynamics Simulations.

2020

The data collected along a metadynamics simulation can be used to recover information about the underlying unbiased system by means of a reweighting procedure. Here, we analyze the behavior of several reweighting techniques in terms of the quality of the reconstruction of the underlying unbiased free energy landscape in the early stages of the simulation and propose a simple reweighting scheme that we relate to the other techniques. We then show that the free energy landscape reconstructed from reweighted data can be more accurate than the negative bias potential depending on the reweighting technique, the stage of the simulation, and the adoption of well-tempered or standard metadynamics. …

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…

Quantum Dynamics of the 17O + 32O2 Collision Process

2016

We report full quantum integral and differential cross sections and rate constants for the 17O + 32O2 reactive process. This constitutes the first quantum scattering study of the 17O16O16O system. We emphasize the comparison with the 18O + 32O2 collision in close connection to the mass-independent fractionation (hereafter referred to as MIF) puzzle for ozone in atmospheric chemistry. We find similar general trends in the cross sections and rate constants for both rare isotopes, but we note some singular behaviors peculiar to the use of 17O isotope, particularly at the lowest collision energies.

Quantum stereodynamics of the 18O+16O16O→16O18O+16O exchange reaction at low collision energy

2017

Abstract We present a quantum study of stereodynamics of the 18 O + 16 O 16 O ( v = 0 , j = 1 ) → 16 O 18 O ( v ′ = 0 , j ′ ) + 16 O exchange reaction at a collision energy E coll = 0.01 eV . Polarization moments of the reactants have been computed and stereodynamical portraits have been generated. The results show that the reactant preferred relative orientations are strongly dependent on the scattering angle and on the product rotational states.