Related papers: A Unified Thermo-Chemo-Mechanical Framework for Bu…
The thermalization process is studied in an expanding parton gas using the Boltzmann equation with two types of collision terms. In the relaxation time approximation we determine the criteria under which a time-dependent relaxation time…
A stress-affected chemical reaction front propagation is considered utilizing the concept of a chemical affinity tensor. A reaction between an elastic solid and diffusing constituents, localized at the reaction front, is considered. As a…
Sintering is a pivotal technology for processing ceramic and metallic powders into solid objects. A profound understanding of microstructure evolution during sintering is essential for manufacturing products with tailored properties. While…
The present contribution deals with the thermomechanical modeling of the strain-induced crystallization in unfilled polymers. This phenomenon significantly influences mechanical and thermal properties of polymers and has to be taken into…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
Laser powder bed fusion (L-PBF) of semi-crystalline polymers such as polyamide-12 (PA12) has found increasing use in various industrial applications. However, achieving high dimensional accuracy remains a significant challenge. Despite the…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
Laser Powder Bed Fusion (L-PBF) is a widely adopted additive manufacturing process for fabricating complex metallic parts layer by layer. Effective thermal management is essential to ensure part quality and structural integrity, as thermal…
We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation…
Thermodynamics of clusterized matter is studied in the framework of statistical models with non-interacting cluster degrees of freedom. At variance with the analytical Fisher model, exact Metropolis simulation results indicate that the…
We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally…
Using molecular dynamics simulations of a tangent-soft-sphere bead-spring polymer model, we examine the degree to which semiflexible polymer melts solidify at isostaticity. Flexible and stiff chains crystallize when they are isostatic as…
Polymer-related materials exhibit rich glassy behaviors at different length scales due to their various molecular structures and topological constraints. Recent studies have identified transient interpenetration of the long-chain rings…
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…
Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous…
We present several ordering mechanisms in diblock copolymers. For temperatures above the order-disorder temperature and in the weak segregation regime, a linear response theory is presented which gives the polymer density in the vicinity of…
We study the mechanism of thermalization in finite many-fermion systems with random $k$-body interactions in presence of a mean-field. The system Hamiltonian $H$, for $m$ fermions in $N$ single particle states with $k$-body interactions, is…
We consider a kinetic model for a system of two species of particles interacting through a longrange repulsive potential and a reservoir at given temperature. The model is described by a set of two coupled Vlasov-Fokker-Plank equations. The…
In this paper, we investigate a stochastic model describing the time evolution of a polymerization process. A polymer is a macro-molecule resulting from the aggregation of several elementary sub-units called monomers. Polymers can grow by…