相关论文: COOEE bitumen. Chemical aging
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
This paper proposes a physio-chemically-based constitutive framework to simulate and predict the response of semi-crystalline low-density polyethylene (LDPE) to severe photo-oxidation. Photo-oxidation induced by exposure to Ultra-Violet…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
We analyze the dynamics of a dilute, trapped Bose-condensed atomic gas coupled to a diatomic molecular Bose gas by coherent Raman transitions. This system is shown to result in a new type of `superchemistry', in which giant collective…
We use state-of-the-art molecular dynamics simulations to study hydrodynamic effects on aging during kinetics of phase separation in a fluid mixture. The domain growth law shows a crossover from a diffusive regime to a viscous hydrodynamic…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
We present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often…
Abstract. Energetic materials, such as explosives, propellants and pyrotechnics, are widely used in civilian and military applications. Nanoscale explosives represent a special group because of high density of energetic covalent bonds. The…
Accurate predictions of reactive mixing are critical for many Earth and environmental science problems. To investigate mixing dynamics over time under different scenarios, a high-fidelity, finite-element-based numerical model is built to…
We discuss the dynamics of an atomic Bose-Einstein condensate when pairs of atoms are converted into molecules by single-color photoassociation. Three main regimes are found and it is shown that they can be understood on the basis of…
Molecular dynamics simulations are used to investigate the connection between thermal history and physical aging in polymer glasses, in particular the effects of a temperature square step. Measurements of two-time correlation functions show…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
We consider a simple model of a structural glass, represented by a lattice gas with kinetic constraints in contact with a particle reservoir. Quench below the glass transition is represented by the jump of the chemical potential above a…
We propose a physics and chemistry-based constitutive framework to predict the stress responses of thermo-chemically aged elastomers and capture their brittle failure using the phase-field approach. High-temperature aging in the presence of…
An increase of static friction during stationary contacts of two solids due to interfacial chemical bonding has been reported in multiple experiments. However, the physics underlying such frictional aging is still not fully understood…
Atom-molecule equilibrium for molecular formation processes is discussed for boson-fermion, fermion-fermion, and boson-boson mixtures of ultracold atomic gases in the framework of quasichemical equilibrium theory. After presentation of the…
Foamed emulsions are ubiquitous in our daily life but the ageing of such systems is still poorly understood. In this study we investigate foam drainage and measure the evolution of the gas, liquid and oil volume fractions inside the foam.…