相关论文: COOEE bitumen. Chemical aging
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Using the formalism of the classical nucleation theory, we derive a novel kinetic equation for the size and composition distribution of an ensemble of aqueous organic aerosols, evolving via nucleation and concomitant chemical aging. This…
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and…
Machines provide a longstanding model for how organisms accumulate damage, age, and die. However, the large-scale observation and analysis of complex machine populations under real-world conditions is routinely missing from this framework.…
Complex fluids exhibit time-dependent changes in viscosity that have been ascribed to both thixotropy and aging. However, there is no consensus for which phenomenon is the origin of which changes. A novel thixotropic model is defined that…
The primary objective of this study is to establish an understanding of the role of high-salinity brine on the intensity of asphaltene aggregation onset during waterflooding of petroleum reservoirs. We already have shown that asphaltenes…
A cellular automaton model is used to describe the dynamics of the catalytic oxidation of $CO$ on a $Pt(100)$ surface. The cellular automaton rules account for the structural phase transformations of the $Pt$ substrate, the reaction…
The aging phenomena occurring in the course of cycling processes in the insertion host-guest compounds are discussed in the framework of a simple model. It takes into account two types of effects. One can be attributed to modifications of…
A theory of aging based on the principles of the kinetics of chemical reactions and the rules of natural selection of organisms is proposed. The theory is based on a hypothesis that the biochemical processes in the organism can be described…
We investigate the coalescence of surfactant-laden water droplets by using several different surfactant types and a wide range of concentrations by means of a coarse-grained model obtained by the statistical associating fluid theory. Our…
The interaction between a fluid and a granular material plays a crucial role in a large class of phenomena such as landscape morphology and transport of sediments, aeolian sand dunes formation and ripples dynamics. Standard models involve…
The surface a thin-film is attached to and the surrounding monolayer causes geometrical confinement of a interrogated molecule; we look at the base case of a SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal mode analysis…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
We study the aging dynamics in a model for dense simple liquids, in which particles interact through a hard-core repulsion complemented by a short-ranged attractive potential, of the kind found in colloidal suspensions. In this system, at…
A molecular dynamics simulation is performed to investigate spatial scale of low energy excitation (LEE) in a single linear chain of united atoms. The self part of the dynamic structure function, $S_\mathrm{S}(q,\omega)$, is obtained in a…
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…
Biological aging is characterized by an age-dependent increase in the probability of death and by a decrease in the reproductive capacity. Individual age-dependent rates of survival and reproduction have a strong impact on population…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…
A family of constitutive models for mine cemented backfill is presented. Four formulas for the density- and pressure-dependency of elastic moduli, five formulas for the density- and pressure-dependency of friction angle and four formulas…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…