Related papers: Kremer-Grest models for commodity polymer melts: L…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…
The predictions of the geometric collective model (GCM) for different sets of Hamiltonian parameter values are related by analytic scaling relations. For the quartic truncated form of the GCM -- which describes harmonic oscillator, rotor,…
The scaling of the viscosity of polymer melts is investigated with regard to the molecular weight. We present a generalization of the Rubinstein-Duke model, which takes constraint releases into account and calculate the effects on the…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…
Soft membranes are commonly employed in shape-morphing applications, where the material is programmed to achieve a target shape upon activation by an external trigger, and as coating layers that alter the surface characteristics of bulk…
A series of aspects of the quantum gravity predict a modification in the Heisenberg uncertainty principle to the generalized uncertainty principle (GUP). In the present work, using the momentum space representation, we study the behavior of…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
Spherical symmetry is ubiquitous in nature. It's therefore unfortunate that spherical system simulations are so hard, and require complete spheres with millions of interacting particles. Here we introduce an approach to model spherical…
The statistical-physical study of granular matter is essential to understand, from a fundamental point of view, the many different phenomena emerging in these classical many-body systems. Under rapid-flow conditions, granular materials…
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…
The success of the Materials Genome Initiative has led to opportunities for data-driven approaches for materials discovery. The recent development of Polymer Genome (PG), which is a machine learning (ML) based data-driven informatics…
Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity constrains their property space and potential applications.…
We analyze structural and conformational properties in a simulated bead-spring model of a non-entangled, supercooled polymer melt. We explore the statics of the model via various structure factors, involving not only the monomers, but also…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
The family of Mat\'ern kernels are often used in spatial statistics, function approximation and Gaussian process methods in machine learning. One reason for their popularity is the presence of a smoothness parameter that controls, for…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review…
Knitting is an effective technique for producing complex three-dimensional surfaces owing to the inherent flexibility of interlooped yarns and recent advances in manufacturing providing better control of local stitch patterns. Fully…