Search results for "Exothermic reaction"
showing 10 items of 27 documents
Modeling self-sustaining waves of exothermic dissolution in nanometric Ni-Al multilayers
2016
Abstract The self-sustained propagating reaction occurring in nanometric metallic multilayers was studied by means of molecular dynamics (MD) and numerical modeling. We focused on the phenomenon of the exothermic dissolution of one metallic reactant into the less refractory one, such as Ni into liquid Al. The exothermic character is directly related to a negative enthalpy of mixing. An analytical model based on the diffusion-limited dissolution [1] coupled with heat transfer was derived to account for the main aspects of the process. Together, several microscopic simulations were carried out. The first series were set up to obtain all the parameters governing the process, including the heat…
Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations
2015
Abstract The molecular and dissociative adsorption of water on a Ag-supported 1 ML, 2 ML and 3 ML-a six atomic layer-thick MgO films with a single Au adatom is investigated using density functional theory calculations. The obtained results are compared to a bulk MgO(001) surface with an Au atom. On thin films the negatively charged Au strengthens the binding of the polar water molecule due to the attractive Au–H interaction. The adsorption energy trends of OH and H with respect to the film thickness depend on an adsorption site. In the case OH or H binds atop Au on MgO/Ag(001), the adsorption becomes more exothermic with the increasing film thickness, while the reverse trend is seen when th…
A theoretical study of the addition of CH3MgCl to chiral α-alkoxy carbonyl compounds
1998
Abstract A theoretical characterisation of the addition of CH 3 MgCl to the carbonyl group of 2-hydroxypropanal and 3,4-di- O -methyl-1- O -trimethylsilyl- l -erythrulose has been carried out. The PM3 semiempirical procedure and the ab initio method at HF level of theory with the 3–21G and 6–31G ∗ basis sets have been applied to identify the stationary points on the potential energy surface. The correlation effects have been included by using the MP2/6–31G ∗ method, as well as by means of MP3/6–31G ∗ // MP2/6–31G ∗ and MP4/6–31G ∗ //MP2/6–31G ∗ single point calculations. The geometry, harmonic vibrational frequencies, transition vector and electronic structure of the transition structures h…
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
2005
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.
Applications of conduction calorimetry to the setting reaction of zinc phosphate dental cement
1999
The kinetics of the exothermic setting reaction of zinc phosphate dental cement can be successfully investigated by conduction calorimetry. The primary objective of this study is to examine the effects arising from the addition of various additives to the liquid and calcination of cement powder. The rate of heat evolution versus time shows the occurrence of merely one maximum. In the case of unmodified orthophosphoric acid a sharp peak occurs early after onset of mixing due to the formation of crystalline α-hopeite. Commercial cement liquids contain aluminum and zinc. From the calorimetric curves it has been found that these cations act as a setting retarders, and ensure sufficient working …
Determination of transport and kinetic properties in self-propagating high-temperature synthesis
2007
International audience; Exothermic reactions in solid powders are analyzed using the usual macroscopic modeling based on the heat transfer equation coupled to an Arrhenius type of dynamics. This problem have important applications in the synthesis of intermetallics and ceramic materials which occur when a high temperature reaction wave propagates throughout the system. Understanding the mechanism of such processes are thus crucial in mastering real laboratory experiments. We first analyze the model, both theoretically and numerically, for a set of representative parameters. We then use traditional data analyses procedures to estimate from the temperature profiles the same set of representat…
Interaction of Mo(CO) 6 and its derivative fragments with the Cu(001) surface: Influence on the decomposition process
2014
A theoretical study on the adsorption and decomposition of molybdenum carbonyl on the copper (001) surface is reported. The adsorption structures and energies of Mo(CO)n molecules (n = 1 … 6) are computed systematically using density functional theory with Van der Waals corrections. By analyzing the energies of the various conformations, the main factors that determine the stable adsorption geometry are identified. Insight into the thermodynamics of decomposition is gained by calculating the reaction energy for dissociation of Mo(CO)n into Mo(CO)n−1 and CO. In the gas phase, this reaction is highly endothermic for all n. On the Cu surface, however, removal of the first CO group (n = 6) beco…
Development of a combined solver to model transport and chemical reactions in catalytic wall-flow filters
2017
Abstract In this work, we develop a non-isothermal model for diesel particulate filters including exothermic and competing chemical reactions. We begin with an isothermal, single-reaction model and we gradually increase its complexity. By comparing various models, we aim at establishing the minimum degree of complexity required to effectively model the system under investigation. Based on the numerical simulations, we conclude that isothermal models are adequate only if the temperature of the catalyst is, at all times, completely below or completely above a critical temperature. However, if the goal is to predict the critical temperature, only non-isothermal models should be used. The resul…
On numerical simulation of electromagnetic field effects in the combustion process
2018
This paper deals with a simplified model taking into account the interplay of compressible, laminar, axisymmetric flow and the electrodynamical effects due to Lorentz force’s action on the combustion process in a cylindrical pipe. The combustion process with Arrhenius kinetics is modelled by a single step exothermic chemical reaction of fuel and oxidant. We analyze non-stationary PDEs with 6 unknown functions: the 3 components of velocity, density, concentration of fuel and temperature. For pressure the ideal gas law is used. For the inviscid flow approximation ADI method is used. Some numerical results are presented.
Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments
2019
Considering the ever-increasing interest in metal-free materials, some potential chemical applications of quasi-molecular boron nitride (BN) derivatives were tested. Specifically, the behavior of BN fragments was analyzed when given defects, producing local electron density changes, were introduced by using topological engineering approaches. The inserted structural faults were Schottky-like divacancy (BN-d) defects, assembled in the fragment frame by the subtraction of one pair of B and N atoms or Stone-Wales (SW) defects. This study is aimed at highlighting the role of these important classes of defects in BN materials hypothesizing their future use in H-2-based processes, related to eith…