Search results for "Action model"
showing 10 items of 36 documents
Comparative theoretical study of the Ag–MgO (100) and (110) interfaces
1999
We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…
Carbonyl compounds of Tc, Re, and Bh: Electronic structure, bonding, and volatility.
2018
Calculations of molecular properties of M(CO)5 and MH(CO)5, where M = Tc, Re, and Bh, and of the products of their decomposition, M(CO)4 and MH(CO)4, were performed using density functional theory and coupled-cluster methods implemented in the relativistic program suits such as ADF, DIRAC, and ReSpect. The calculated first M—CO bond dissociation energies (FBDEs) of Bh(CO)5 and BhH(CO)5 turned out to be significantly weaker than those of the corresponding Re homologs. The reason for that is the relativistic destabilization and expansion of the 6d AOs, responsible for weaker σ-forth and π-back donations in the Bh compounds. The relativistic FBDEs of M(CO)5 have, therefore, a Λ-shape behavior …
Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones : A Distortion/Interaction Analysis
2020
The chemistry of strained unsaturated cyclic compounds has experienced remarkable growth in recent years via the development of metal–free click reactions. Among these reactions, the cycloaddition of cyclopropenes and their analogues to ortho-quinones has been established as a highly promising click reaction. The present work investigates the mechanism involved in the cycloaddition of strained dienes to ortho-quinones and structural factors that would influence this reaction. For this purpose, we use B97D density functional theory calculations throughout, and for relevant cases, we use spin component–scaled MP2 calculations and single–point domain-based local pair natural orbital coupled cl…
A port-Hamiltonian Fluid-Structure Interaction Model for the Vocal folds ⁎ ⁎This work was supported by CONICYT-PFCHA/2017-21170472, and AC3E CONICYT-…
2018
Abstract Fluid-structure interaction models are of special interest for studying the energy transfer between the moving fluid and the mechanical structure in contact. The vocal folds are an example of a fluid-structure system, where the mechanical structure is usually modeled as a mass-spring-damper system. In particular, the estimation of the collision forces of the vocal folds is of high interest in the diagnosis of phonotraumatic voice pathologies. In this context, the port-Hamiltonian modeling framework focuses on the energy flux in the model and the interacting forces. In this paper, we develop a port-Hamiltonian fluid-structure interaction model based on the interconnection methodolog…
Mass Action Model Applied to the Thermodynamic Properties of Transfer of Nonionic Copolymers from Water to the Aqueous Surfactant Solutions
2003
A thermodynamic model which enables the properties of aqueous copolymer/surfactant mixtures to be fit quantitatively was proposed. Namely, a relationship between the properties of transfer of the unassociated copolymer from water to the aqueous surfactant solutions (DeltaY(t)) and the surfactant concentration was derived. The model was based on the idea that AY, can be expressed in terms of the following contributions: (1) interaction between monomers of copolymer and surfactant, (2) displacement of the monomer-micelle equilibrium induced by the copolymer, (3) formation of the surfactant-copolymer aggregation complex, and (4) formation of the mixed micelles. Such a model was applied to most…
Muons in air showers at the Pierre Auger Observatory: Measurement of atmospheric production depth
2014
The surface detector array of the Pierre Auger Observatory provides information about the longitudinal development of the muonic component of extensive air showers. Using the timing information from the flash analog-to-digital converter traces of surface detectors far from the shower core, it is possible to reconstruct a muon production depth distribution. We characterize the goodness of this reconstruction for zenith angles around 60° and different energies of the primary particle. From these distributions, we define Xμmax as the depth along the shower axis where the production of muons reaches maximum. We explore the potentiality of Xμmax as a useful observable to infer the mass compositi…
Model of the catalyticA+B→0reaction with surface reconstruction
2002
The $A+\stackrel{\ensuremath{\rightarrow}}{B}0$ reaction model with a surface reconstruction is analyzed. It is compared with another similar model for the ${A+1/2B}_{2}\ensuremath{\rightarrow}0$ reaction [V. N. Kuzovkov et al., J. Chem. Phys. 108, 5571 (1998)], which mimics the CO oxidation reaction on the Pt surfaces. The effect of monomer B adsorption instead of dimer ${B}_{2}$ is examined. It is shown that qualitative system features such as reactant concentration oscillations are independent of this substitution.
Carbonyl compounds of Rh, Ir, and Mt: electronic structure, bonding and volatility
2020
With the aim to render assistance to future experiments on the production and investigation of chemical properties of carbonyl compounds of element 109, Mt, calculations of the molecular properties of M(CO)4 and MH(CO)4, where M = Rh, Ir, and Mt, and of the products of their decomposition, M(CO)3 and MH(CO)3, were performed using relativistic Density Functional Theory and Coupled-Cluster methods implemented in the ADF, ReSpect and DIRAC software suites. According to the results, MH(CO)4 should be formed at experimental conditions from the M atom with a mixture of CO and He gases. The calculated first M–CO bond dissociation energies (FBDE) of Mt(CO)4 and MtH(CO)4 turned out to be significant…
Polystyrene nanoparticles in the presence of (ethylene oxide)13(propylene oxide)30(ethylene oxide)13, N,N-dimethyloctylamine-N-oxide and their mixtur…
2008
Polystyrene nanoparticles were synthesized by emulsion polymerization of styrene. They were functionalized using the conventional surfactant N,N-dimethyloctylamine-N-oxide (ODAO), the tri-block copolymer (ethylene oxide)13(propylene oxide)30(ethylene oxide)13 (L64) and their mixtures. To this purpose, dynamic light scattering and calorimetric experiments were carried out and provided information consistent to each other. The L64 adsorption is Langmuir-type in the copolymer dilute regime and generates complex structures at larger concentrations. In the region where ODAO is in the unimeric state, the adsorption process is cooperative leading to hemi-micelle formation at the polystyrene nanopa…
Quantitative description of temperature induced self-aggregation thermograms determined by differential scanning calorimetry
2012
A novel thermodynamic approach for the description of differential scanning calorimetry (DSC) experiments on self-aggregating systems is derived and presented. The method is based on a mass action model where temperature dependence of aggregation numbers is considered. The validity of the model was confirmed by describing the aggregation behavior of poly(ethylene oxide)-poly(propylene oxide) block copolymers, which are well-known to exhibit a strong temperature dependence. The quantitative description of the thermograms could be performed without any discrepancy between calorimetric and van 't Hoff enthalpies, and moreover, the aggregation numbers obtained from the best fit of the DSC exper…