Related papers: Stone-Wales Transformation Paths in Fullerene C60
We investigate the metastability of scalar fields in quantum field theories at finite temperature, focusing on a detailed understanding of the bounce solution. At finite temperature, the bounce solution depends on two variables: the…
In this work it is shown that scale free tails in metabolic flux distributions inferred from realistic large scale models can be simply an artefact due to reactions involved in thermodynamically unfeasible cycles, that are unbounded by…
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural…
We explore the Casimir-Lifshitz free energy theory for surface freezing of methane gas hydrates near the freezing point of water. The theory enables us to explore different pathways, resulting in anomalous (stabilising) ice layers on…
Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic…
Synthesizing a polarizable environment surrounding a low-dimensional metal to generate superconductivity is a simple theoretical idea that still awaits a convincing experimental realization. The challenging requirements are satisfied in a…
An analytically tractable model is introduced which exhibits both, a glass--like freezing transition, and a collection of double--well configurations in its zero--temperature potential energy landscape. The latter are generally believed to…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressures. At lower pressure $p$=2.5 GPa the metastable metallic…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
The problem of escape of a Brownian particle in a cusp-shaped metastable potential is of special importance in nonadiabatic and weakly-adiabatic rate theory for electron transfer (ET) reactions. Especially, for the weakly-adiabatic…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
A mechanism of the high temperature ferromagnetism in polymerized fullerenes is suggested. It is assumed that some of the C$_{60}$ molecules in the crystal become magnetically active due to spin and charge transfer from the paramagnetic…
We discover two distinct topological pathways through which the pentagonal Cairo tiling (P5), a structural model for single-layer $AB_2$ pyrite materials, respectively transforms into a crystalline rhombus-hexagon (C46) tiling and random…
This letter investigates the molecular dynamics of inelastic disks without external forcing. By introducing a new observation frame with a rescaled time, we observe the virtual steady states converted from asymptotic energy dissipation…
The surface freezing and surface melting transitions exhibited by a model two-dimensional soft matter system is studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft…
The present work shows that the free energy landscape associated with alanine dipeptide isomerization can be effectively represented by specific interatomic distances without explicit reference to dihedral angles. Conventionally, two stable…
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…
Through experimental investigation into the behaviour of a polar dielectric working fluid, an ideal quasi-thermodynamic cycle has been established. Particular stages of this cycle are described in terms of a condensed-matter analogue of the…
We investigate the coalescence of two DNA-bubbles initially located at weak segments and separated by a more stable barrier region in a designed construct of double-stranded DNA. The characteristic time for bubble coalescence and the…