Related papers: Lattice cluster theory for polymer melts with spec…
Mesogens, which are typically stiff rodlike or disklike molecules, are able to self-organize into liquid crystal (LC) phases in a certain temperature range. Such mesogens, or LC groups, can be attached to polymer chains in various…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
Dense or glassy active matter, as a result of its remarkable resemblance to passive glass-forming materials, is enjoying increasing scientific interest. To better grasp the subtle effect of active motion on the process of vitrification, a…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
We study the localisation of lattice polymer models near a permeable interface in two dimensions. Localisation can arise due to an interaction between the polymer and the interface, and can be altered by a preference for the bulk solvent on…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…
Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
We propose a simple mean-field theory for the structure of ring polymer melts. By combining the notion of topological volume fraction and a classical van der Waals theory of fluids, we take into account many body effects of topological…
We study the lower critical solution temperature (LCST) in thermoresponsive polymer solutions by means of a coarse grained single polymer chain simulation and a theoretical approach. The simulation model includes solvent explicitly and thus…
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…
The field (geometrical) theory of specific heat is based on the universal thermal sum, a new mathematical tool derived from the evolution equation in the Euclidean four-dimensional spacetime, with the closed time coordinate. This theory…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
We develop a theory describing density profile of the semi-flexible polymers absorbed onto a planar surface. The theoretical analysis consists of two parts. As a first part, we calculate a density profile of the adsorbed polymers by…
Liquid crystal elastomers (LCEs) marry the large deformation response of a cross-linked polymer network with the nematic order of liquid crystals pendent to the network. Of particular interest is the actuation of LCE sheets where the…
In suitable environments, proteins, nucleic acids and certain synthetic polymers fold into unique conformations. This work shows that it is possible to construct lattice models of foldable heteropolymers by expressing the energy only in…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
We present simulation results for a model polymer melt, consisting of short, nonentangled chains, in the supercooled state. The analysis focuses on the monomer dynamics, which is monitored by the incoherent intermediate scattering function.…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…