相关论文: Identifying Independent Components and Internal Pr…
Non-equilibrium processes in Schottky systems generate by projection onto the equilibrium subspace reversible accompanying processes for which the non-equilibrium variables are functions of the equilibrium ones. The embedding theorem which…
A concise approach is proposed to determine a reduced order control design oriented dynamical model of a multi-stage hot sheet metal forming process starting from a high-dimensional coupled thermo-mechanical model. The obtained reduced…
In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the…
Using an analytically tractable lattice model for reaction-diffusion processes of hard-core particles we demonstrate that under nonequilibrium conditions phase coexistence may arise even if the system is effectively one-dimensional as e.g.…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
The microstructure of Ti-6Al-4V has a decisive impact on its mechanical performance; however, controlling phase composition during Laser Powder Bed Fusion (LPBF) remains difficult because of the inherent localized and cyclic thermal…
We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…
We show that in small and low density systems described by a lattice gas model with fixed number of particles the location of a thermodynamic phase transition can be detected by means of the distribution of the fluctuations related to an…
In view of recent intense experimental and theoretical interests in the biophysics of liquid-liquid phase separation (LLPS) of intrinsically disordered proteins (IDPs), heteropolymer models with chain molecules configured as self-avoiding…
A general formalism for the treatment of density fluctuations in Coulomb plasmas is presented and applied to the treatment of temperature relaxation in multi-component quantum plasmas when the separate components (electrons and ions) relax…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
In this paper we derive Kl\"umper-Batchelor-Pearce-Destri-de Vega type nonlinear integral equations for describing the thermodynamics in the sine-Gordon model, when a chemical potential coupled to the topological charge is also present in…
Thermodynamic equilibrium can be sometimes reached at the interaction between metal and oxide melts in high temperature welding and metallurgical processes. Calculation of equilibrium phase composition is also one of the stages (along with…
Numerical simulations are used in this work to investigate aspects of microstructure and microsegregation during rapid solidification of a Ni-based superalloy in a laser powder bed fusion additive manufacturing process. Thermal modeling by…
A goal in the kinetic characterization of a macromolecular system is the description of its slow relaxation processes, involving (i) identification of the structural changes involved in these processes, and (ii) estimation of the rates or…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
We study a model of flexible block copolymers (BCPs) in which there is an enlthalpic preference for local alignment, among like-block segments. We describe a generalization of the self-consistent field theory (SCFT) of flexible BCPs to…
Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…