Related papers: Shape-Determined Kinetic Pathways in 2D Solid-Soli…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
We formulate a phenomenological elasto-plastic theory to describe a solid undergoing a structural transition from a square (p4mm) to an oblique (p2) lattice in two dimensions. Within our theory, the components of the strain may be…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
The temperature-induced orthorhombic to cubic phase transition in Li2C2 is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well described within the phonon theory, and a dynamically…
A mathematical model is developed to analyze the growth/decay rate of surface perturbations of an ultrathin metal film on an amorphous substrate (SiO_{2}). The formulation combines the approach of Mullins [J. Appl. Phys. v30, 77, 1959] for…
Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions…
All phase transitions can be categorised into two different types: continuous and discontinuous phase transitions. Discontinuous phase transitions are normally accompanied with significant structural changes, and nearly all of them have the…
Organic semiconductors tend to self-assemble into highly ordered and oriented morphologies with anisotropic optical properties. Studying these optical anisotropies provides insight into processing-dependent structural properties and informs…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
The dynamic phase transitions have been studied, within a mean-field approach, in the kinetic spin-1 Ising model Hamiltonian with arbitrary bilinear and biquadratic pair interactions in the presence of a time varying (sinusoidal) magnetic…
Motor-proteins are responsible for transport inside cells. Harnessing their activity is key towards developing new nano-technologies, or functional biomaterials. Cytoskeleton-like networks, recently tailored in vitro, result from the…
Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…
Hard models for particle interactions have played a crucial role in the understanding of the structure of condensed matter. In particular, they help to explain the formation of oriented phases in liquids made of anisotropic molecules or…
We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic-isotropic phase separation is metastable with respect to isotropic-nematic phase…
A 2-D Riemann problem is designed to study the development and dynamics of the slow shocks that are thought to form at the boundaries of reconnection exhausts. Simulations are carried out for varying ratios of normal magnetic field to the…
The nature of the melting transition in two-dimensional systems of particles has attracted considerable research attention since the development of Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) theory. The hexatic phase proposed by this…
We introduce a model of vortices in type-II superconductors with a four-fold anisotropy in the vortex-vortex interaction potential. Using numerical simulations we show that the vortex lattice undergoes structural transitions as the…