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We study the thermal phase transition in colour SU(3) Quantum Chromodynamics (QCD) with a variable number of fermions in the fundamental representation by using lattice Monte-Carlo simulations. We collect the (pseudo) critical couplings for…
We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The thermal compatibility condition, as well as a positive entropy-production property, is derived analytically and…
Hypotheses: The aggregation number and length of spherocylindrical (rodlike, wormlike) micelles in solutions of an ionic surfactant and salt can be predicted knowing the molecular parameters and the input concentrations of the species. This…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
Colloidal crystals formed by size-asymmetric binary particles co-assemble into a wide variety of colloidal compounds with lattices akin to ionic crystals. Recently, a transition from a compound phase with a sublattice of small particles to…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
The correlations of the free-energy landscape of mean-field spin glasses at different temperatures are investigated, concentrating on models with a first order freezing transition. Using a ``potential function'' we follow the metastable…
Gene sequences of a deme evolve over time as new chromosome inversions appear in a population via mutations, some of which will replace an existing sequence. The underlying biochemical processes that generates these and other mutations are…
Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar)…
We study the thermodynamic behavior of a simple off-lattice model for protein folding. The model is two-dimensional and has two different ``amino acids''. Using numerical simulations of all chains containing eight or ten monomers, we…
In this study, we aim to explore the effect of chirality on the phase behavior of active helical particles driven by two-temperature scalar activity. We first calculate the equation of state of soft helical particles of various intrinsic…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We consider the shape of crystals which are soft in the sense that their elastic modulus $\mu$ is small compared to their surface tension $\gamma$, more precisely $ \mu a < \gamma$ where $a$ is the lattice spacing. We show that their…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
The low-temperature properties of glasses present important differences with respect to crystalline matter. In particular, models such as the Debye model of solids, which assume the existence of an underlying regular lattice, predict that…
We present an analysis of the temperature dependence of the optical response of small sodium clusters in a temperature range bracketing the melting phase transition. When the temperature increases, the mean excitation energy undergoes a red…
We have investigated the temperature dependence of the crystal structure of quasi-one-dimensional monoclinic BaIrO$_3$ using X-ray diffraction. Diffraction patterns were measured across a temperature range from 13 K to 300 K, with 5-degree…
In this paper, we study the spatially homogeneous inelastic Boltzmann equation for the angular cutoff pseudo-Maxwell molecules with an additional term of linear deformation. We establish the existence of non-Maxwellian self-similar profiles…