Related papers: COOEE bitumen. Chemical aging
Incipient soot particles obtained from a series of reactive molecular dynamics simulations were studied to understand the evolution of physical, chemical, and morphological properties of incipient soot. Reactive molecular dynamics…
It is far well accepted that the morphology of nanoparticles and nanoalloys is of paramount importance to understand their properties. Furthemore, the morphology depends on the growth mechanism with coalescence generally accepted as one the…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
Biological condensates are assemblies of proteins and nucleic acids that form membraneless compartments in cells and play essential roles in cellular functions. In many cases they exhibit the physical properties of liquid droplets that…
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of…
A variety of complex fluids consist in soft, round objects (foams, emulsions, assemblies of copolymer micelles or of multilamellar vesicles -- also known as onions). Their dense packing induces a slight deviation from their prefered…
The article describes the potential application of thermodynamic simulation to forecast chemical aging and relevant color changes in painting. Qualitative and numerical results were obtained by applying the method to various mixtures of…
In this paper we review some recent results, obtained jointly with Stu Whittington, for a mathematical model describing a copolymer in an emulsion. The copolymer consists of hydrophobic and hydrophilic monomers, concatenated randomly with…
We consider the dynamics of a simple one dimensional model and we discuss the phenomenon of aging (i.e., the strong dependence of the dynamical correlation functions over the waiting time). Our model is the so-called random random walk, the…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence indoor air chemistry requires accurate representations not…
A multiphasic constitutive model of the skin that implicitly accounts for the process of intrinsic (i.e.\ chronological) ageing via variation of the constitutive parameters is proposed. The structurally-motivated constitutive formulation…
The coagulation of dust aggregates occurs in various astrophysical environments. Each one is characterized by different conditions that influence the growth, e.g. relative velocities, composition, and size of the smallest constituents…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
We investigate numerically the dynamics of three different spin models in the aging regime. Each of these models is meant to be representative of a distinct class of aging behavior: coarsening systems, discontinuous spin glasses, and…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
We present atomistic molecular dynamics results for fully hydrated bilayers composed of ceramide NS-24:0, free fatty acid 24:0 and cholesterol, to address the effect of the different components in the stratum corneum (the outermost layer of…
Using molecular dynamics simulations, we investigate the effect of uniaxial elastostatic compression on the potential energy, structural relaxation, and mechanical properties of binary glasses. We consider the three-dimensional Kob-Andersen…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…