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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…
The complexation of micelles or charged nanoparticles with neutral-charged block copolymers in aqueous solutions leads to the formation of colloidal superstructures also termed 'colloidal complexes'. Their primary interest relies in their…
Simplified silica (Zeosil 1165 MP) and SBR (140k carrying silanol end-groups) nanocomposites have been formulated by mixing of a reduced number of ingredients with respect to industrial applications. The thermo-mechanical history of the…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
We observed a phase transition-like behavior that is marked by the onset of the realization of the connectivity between two sites on a two-dimensional cross-section of a three-dimensional percolation cluster. This was found using…
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…
We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides.
The application of an external field often renders empirical criteria for identifying liquid-gas phase transitions ambiguous. Here, we demonstrate that the finite-size scaling of the density profile provides a definitive criterion to…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
We investigate the structure of gluten polymer-like gels in a binary mixture of water/ethanol, $50/50$ v/v, a good solvent for gluten proteins. Gluten comprises two main families of proteins, monomeric gliadins and polymer glutenins. In the…
In polymers melts and supercooled liquids, the glassy dynamics is characterized by the rattling of monomers or particles in the cage formed by their neighbors. Recently, a direct correlation in such systems, described by a universal scaling…
Quasi-one-dimensional (Q1D) systems, i.e., three- and two-dimensional (3D/2D) arrays composed of weakly coupled one-dimensional lattices of interacting quantum particles, exhibit rich and fascinating physics. They are studied across various…
We employ the density functional theory to study a structural transition of MnO from B1 (rocksalt) to B8 (NiAs) structures that was observed experimentally at pressures around 100 GPa. We utilize all-electron description as well as…
The structure of silica-latex nanocomposites of three matrix chain masses (20, 50, and 160 kg/mol of poly(ethyl methacrylate)) are studied using a SAXS/TEM approach, coupled via Monte Carlo simulations of scattering of fully polydisperse…
Difference of degeneracy of the low-spin (LS) and high-spin (HS) states causes interesting entropy effects on spin-crossover phase transitions and charge transfer phase transitions in materials composed of the spin-crossover atoms.…
Transitions between different conformational states are ubiquitous in proteins, being involved in signaling, catalysis and other fundamental activities in cells. However, modeling those processes is extremely difficult, due to the need of…
The spectrum and scale of fluctuations in protein structures affect the range of cell phenomena, including stability of protein structures or their fragments, allosteric transitions and energy transfer. The study presents a…
Conformation of single polyelectrolytes in tetravalent salt solutions is investigated under the framework of a coarse-grained model, using Langevin dynamics simulations. The chain size, studied by the radius of gyration, shows three…