相关论文: Introducing Variable Cell Shape Methods in Field T…

Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because 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…

Entangled polymers are deformed by a strong shear flow. The shape of the polymer, called the form factor, is measured by small angle neutron scattering. However, the real-space molecular structure is not directly available from the…

Phase field methods have been widely used to study phase transitions and polarization switching in ferroelectric thin films. In this paper, we develop an efficient numerical scheme for the variational phase field model based on variational…

We have studied the transition in shape of two dimensional polyampholytes using Monte Carlo simulation. We observe that polymers with randomly charged monomers get into a globular shape at lower temperatures, provided that their total…

The implicit theory that a simulation represents is precisely not in the individual choices but rather in the 'envelope' of possible trajectories - what is important is the shape of the whole envelope. Typically a huge amount of computation…

In this paper we study the shape characteristics of star-like polymers in various solvent quality using a mesoscopic level of modeling. The dissipative particle dynamics simulations are performed for the homogeneous and four different…

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…

We investigate the phenomenon of protein induced tubulation of lipid bilayer membranes within a continuum framework using Monte Carlo simulations coupled with the Widom insertion technique to compute excess chemical potentials. Tubular…

Understanding the transport mechanism of electronic excitations in conjugated polymers is key to advancing organic optoelectronic applications, such as solar cells, OLEDs and flexible electronics. While crystalline polymers can be studied…

We present molecular dynamics simulations on the structural relaxation of a simple bead-spring model for polymer blends. The introduction of a different monomer size induces a large time scale separation for the dynamics of the two…

We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…

This work concerns a structural topology optimisation problem for 4D printing based on the phase field approach. The concept of 4D printing as a targeted evolution of 3D printed structures can be realised in a two-step process. One first…

Stress transmission inside three dimensional granular packings is investigated using computer simulations. Localized force perturbation techniques are implemented for frictionless and frictional shallow, ordered, granular arrays confined by…

We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…

In the course of animal development, the shape of tissue emerges in part from mechanical and biochemical interactions between cells. Measuring stress in tissue is essential for studying morphogenesis and its physical constraints.…

Herein an alternative model to reptation to describe concentrated polymer dynamics is developed. The model assumes that the chains act as blobs that are able to diffuse past each other in a compressed state. Allowing that the local…

We study the stress-energy tensor of a massless, conformally coupled, quantum scalar field in a rigidly-rotating thermal state on three- and four-dimensional anti-de Sitter space-time. We first find the stress-energy tensor using…

We propose a numerical method for kinetic plasma simulation in which the phase-space distribution function is represented by a low-rank tensor network with an adaptive level of compression. The Vlasov-Poisson system is advanced using Strang…

We consider the response of a multicomponent body to $n$ fields, such as electric fields, magnetic fields, temperature gradients, concentration gradients, etc., where each component, which is possibly anisotropic, may cross couple the…