Related papers: Shear induced martensitic transformations in cryst…
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
Predicting the macroscopic chiral behaviour of cholesteric liquid crystals from the microscopic chirality of the particles is highly non-trivial, even when the chiral interactions are purely entropic in nature. Here we introduce a novel…
Shear transformations (i.e., localised rearrangements of particles resulting in the shear deformation of a small region of the sample) are the building blocks of mesoscale models for the flow of disordered solids. In order to compute the…
The first three-dimensional simulation of shear-induced phase transitions in a polymeric system has been performed. The method is based on dynamic density-functional theory. The pathways between a bicontinuous phase with developing gyroid…
A quasi-spin Ising model of ferroelastic phase transition is developed and employed to perform atomic-scale Monte Carlo simulation of thermoelastic martensitic transformation. The quasi-spin variable associated with the lattice sites…
Deformation twinning and martensitic transformations are displacive transformations; they are defined by high speed collective displacements of the atoms, the existence of a parent/daughter orientation relationship, and plate or lath…
Molecular simulations provide an effective route for investigating morphology evolution and structure-property relationship in polymer-clay nanocomposites (PCNCs) incorporating layered silicates like montmorillonite (MMT), an important…
Mixed surfactant systems with strongly bound counterions show many interesting phases such as the random mesh phase consisting of a disordered array of defects (water-filled nano-pores in the bilayers). The present study addresses the…
This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
Dendritic growth patterns exhibiting four-fold anisotropy are observed when polyethylene oxide undergoes phase segregation from a solution phase to a solid phase. When this phase transition occurs on a substrate that has patterns of…
In this work we study shock-induced plasticity in Mo single crystals, impacted along the <110> crystal orientation. In particular, the shear relaxation behind the shock front is quantitatively inspected. Molecular dynamics (MD) simulations…
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temperature (NPT) molecular dynamics (MD) simulations. Melting…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
We use molecular dynamics to show that plastic slip is a crucial component of the transformation mechanism of a square-to-triangular structural transition. The latter is a stylized analog of many other reconstructive phase transitions. To…
During the phase transitions, diverse states evolve with multiplex phenomena arising from the critical competition. In this study, a displacive martensitic transformation with a lattice shear distortion was unexpectedly observed at the…
Soft particles suspended in fluids flowing through microchannels are often encountered in biological flows such as cells in vessels. They can deform under flow or when subject to mechanical stresses as they interact with themselves.…