Related papers: Structure and polymerization of liquid sulfur acro…
Using molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the $\lambda$-transition of sulfur, a temperature-induced polymerization. At ambient pressure, we…
We present results of \textit{ab initio} molecular dynamics study of a structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the chain-breakage phenomenon recently observed experimentally by Liu…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
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)…
Developing a novel experimental technique, we applied photon correlation spectroscopy using infrared radiation in liquid Sulphur around $T_\lambda$, i.e. in the temperature range where an abrupt increase in viscosity by four orders of…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
The process of polymer condensation, i.e. the formation of bonds between reactive end-groups, is ubiquitous in both industry and biology. Here we study generic systems undergoing polymer condensation in competition with cyclisation. Using a…
We study structural properties of a ring polymeric melt confined in a film in comparison to a linear counterpart using molecular dynamics simulations. Local structure orderings of ring and linear polymers in the vicinity of the surface are…
This chapter overviews sulfur chemical speciation and behavior in different types of hydrothermal fluids across the lithosphere, spanning from active geothermal systems to basinal brines, to metamorphic and magmatic-hydrothermal fluids. The…
First-order phase transitions are characterized by a discontinuous first derivative of the Gibbs free energy, so that volumes and entropies are discontinuous. Such transitions are common in the crystalline state, but extremely rare in…
Polymer-related materials exhibit rich glassy behaviors at different length scales due to their various molecular structures and topological constraints. Recent studies have identified transient interpenetration of the long-chain rings…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
We study reversible polymerization of rings. In this stochastic process, two monomers bond and as a consequence, two disjoint rings may merge into a compound ring, or, a single ring may split into two fragment rings. This…
Diffusion of long ring polymers in a melt is much slower than the reorganization of their internal structures. While direct evidences for entanglements have not been observed in the long ring polymers unlike linear polymer melts, threading…
The structural arrest of a polymeric suspension might be driven by an increase of the cross--linker concentration, that drives the gel transition, as well as by an increase of the polymer density, that induces a glass transition. These…
The static and dynamic properties of ring polymers in concentrated solutions remains one of the last deep unsolved questions in Polymer Physics. At the same time, the nature of the glass transition in polymeric systems is also not well…
Soft matters whose constituents are deformable are ubiquitous in nature especially in biological systems-including cells and their organelles-as well as in foams and emulsions. The capacity for deformation in these soft materials gives rise…
We apply monomer-resolved computer simulations of supercoiled ring polymers under shear, taking full account of the hydrodynamic interactions, accompanied, in parallel, by simulations in which these are switched off. The combination of…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…