Related papers: Comparing different coarse-grained potentials for …
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
A lattice model of a hetero-polymer with random hydrophilic-hydrophobic charges interacting with the solvent is introduced, whose continnuum counterpart has been proposed by T. Garel, L. Leibler and H. Orland {J. Phys. II France 4, 2139…
Perovskite solar cells (PSC) are promising potential competitors to established photovoltaic technologies due to their superior efficiency and low-cost solution processability. However, the limited understanding of the crystallization…
Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…
We analyze diffusion of small particles in a solid polymeric medium taking into account a short range particle-polymer interaction. The system is modeled by a particle diffusion on a ternary lattice where the sites occupied by polymer…
We examine sedimentation density profiles of star polymer solutions as an example of colloidal systems in sedimentation equilibrium which exhibit reentrant melting in their bulk phase diagram. Phase transitions between a fluid and a fluid…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
The thermodynamic properties of the superconducting state in the amorphous ${\rm Sn_{1-x}Cu_{x}}$ thin films have been characterized. The concentration of copper changes in the range from $0.08$ to $0.41$. The calculations have been…
A coupled phase-field and hydrodynamic model is introduced to describe a two-phase, weakly compressible smectic (layered phase) in contact with an isotropic fluid of different density. A non-conserved smectic order parameter is coupled to a…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
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…
We present a detailed model for the thermal balance, chemistry, and radiative transfer within quiescent dense molecular cloud cores that contain a central protostar. Large variations in the gas temperature are expected to affect the…
Cold cores are an early step of star formation, characterized by densities > 10$^4$ cm$^{-3}$, low temperatures (< 15 K), and very low external UV radiation. We investigate the physico-chemical processes at play to tracing the origin of…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
Ferroelectric nematic fluids are promising materials for tunable nonlinear photonics, with applications ranging from second harmonic generation to sources of entangled photons. However, the few reported values of second-order…
We present the technical details of an experimental method to realize a model system for 2D phase transitions and the glass transition. The system consists of several hundred thousand colloidal super-paramagnetic particles confined by…
In the formation and evolution of compact stars, nuclear matter explores high thermal excursions and is the site of intense neutrino emission. Neutrino transport as well as structural properties of this matter depend on the presence of…
We construct a 3D radiative-hydrodynamic model atmosphere of parameters Teff = 4820 K, log g = 4.5, and solar chemical composition. The theoretical line profiles computed with this model are asymmetric, with their bisectors having a…
In this work we study a completely degenerated fermion gas at zero temperature within a semiclassical approximation for the Hamiltonian arising in polymer quantum mechanics. Polymer quantum systems are quantum mechanical models quantized in…