Related papers: Phase coexistence in thermo-responsive PNIPAM hydr…
The interplay between non-trivial band topology and strong electronic correlations is a central challenge in modern condensed matter physics. We investigate this competition on a two-leg ladder model with a p-wave-like hybridisation between…
Structure and dynamics of a polymer under confinement gets significantly altered due to the imposed geometric restrictions. Using molecular dynamics simulations, here, we explore the effect of cylindrical confinement on the kinetics of…
Two series of uniaxial tensile tests are performed on isotactic polypropylene with the strain rates ranging from 5 to 200 mm/min. In the first series, injection-molded specimens are used without thermal pre-treatment, whereas in the other…
Although polymerization and curing reactions govern the performance of advanced materials, their simulation remains challenging owing to the need for accurate, transferable potentials and rarity of chemical events. Conventional reactive…
For a wide range of modern soft functional materials the selective transport of sub-nanometer-sized molecules (`penetrants') through a stimuli-responsive polymeric membrane is key to the desired function. In this study, we investigate the…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
We use Brownian dynamics simulations and advanced topological profiling methods to characterize the out-of-equilibrium evolution of self-entanglement in linear polymers confined into nano-channels and under periodic compression. We…
We introduce a microscopic model of a lipid with a charged headgroup and flexible hydrophobic tails, a neutral solvent, and counter ions. Short-ranged interactions between hydrophilic and hydrophobic moieties are included as are the Coulomb…
We consider a functional surface comprising thermoresponsive polymer chains, the material that has found numerous technological and biomedical applications. However, to achieve the required time and length scales for computer modelling of…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
We report results of molecular-dynamics simulations of a model polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of mode-coupling theory (MCT). To analyse the dynamics of the…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
We have investigated a polymer growth process on the triangular lattice where the configurations produced are self-avoiding trails. We show that the scaling behaviour of this process is similar to the analogous process on the square…
In this paper, we discuss the equilibrium phases and collapse transitions of a lyotropic nematic gel immersed in an isotropic solvent. A nematic gel consists of a cross-linked polymer network with rod-like molecules embedded in it. Upon…
We explore the impact of three water-soluble polyelectrolytes (PEs) on the flow of concentrated suspensions of poly(N-isopropylacrylamide) (PNIPAm) microgels with thermoresponsive anionic charge density. By progressively adding the PEs to a…
Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus important to characterize and understand the interplay between…
We investigate the kinetics of a polymer collapse due to the formation of irreversible crosslinks between its monomers. Using the contact probability $P(s)$ as a scale-dependent order parameter depending on the chemical distance $s$, our…
Dielectric spectroscopy measurements over a broad range of temperature and pressure were carried out on poly(oxybutylene) (POB), a type-A polymer (dielectrically-active normal mode). There are three dynamic processes appearing at lower…
The dynamics of the geometric phase are studied in inhomogeneous quantum spin chains after a quench. Analytic expressions of the Pancharatnam geometric phase (PGP) $\mathcal{G}(t)$ are derived, for both the period-two quantum Ising chain…
We combine experiments, theory, and simulations to investigate the coexistence of nonequilibrium phases emerging from interacting colloidal particles that are electrokinetically propelled in a nematic liquid crystal solvent. We directly…