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Extensive molecular simulations are applied to characterize the equilibrium dynamics, entanglement topology, and nonlinear extensional rheology of symmetric ring-linear polymer blends with systematically varied ring fraction $\phi_R$.…
A new method based on the combination of small-anglescattering, reverse Monte Carlo simulations, and an aggregate recognition algorithm is proposed to characterize the structure of nanoparticle suspensions in solvents and polymer…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
We show how two level atoms can be used to build microscopic models for mirrors and beamsplitters. The mirrors can have arbitrary shape allowing closed cavities to be built. It is possible to build networks or mirrors and beamsplitters and…
Confinement is a versatile and well-established tool to study the properties of polymers either to understand biological processes or to develop new nano-biomaterials. We investigate the conformations of a semiflexible polymer ring in weak…
Artificial Neural Networks (ANNs) are one of the most widely employed forms of bio-inspired computation. However the current trend is for ANNs to be structurally homogeneous. Furthermore, this structural homogeneity requires the application…
Oscillations arise in many real-world systems and are associated with both functional and dysfunctional states. Whether a network can oscillate can be estimated if we know the strength of interaction between nodes. But in real-world…
Percolation theory can be used to describe the structural properties of complex networks using the generating function formulation. This mapping assumes that the network is locally tree-like and does not contain short-range loops between…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
Monte Carlo simulations are powerful tools for understanding the effects of radiation interactions within detector devices allowing not only to evaluate typical estimates for experimental measurements and to serve as means for designing…
Fujiyabu et al. have experimentally reported that mixing of 3-arm star prepolymers into 4-arm analog improves the toughness of the resultant polymer networks compared to the base network composed of 4-arm star polymers only. For the…
Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…
Silicene is the counterpart of graphene and its potential applications as a part of the current electronics, based in silicon, make it a very important system to study. We perform molecular dynamics simulations and analyze the structure of…
Purpose: For Monte Carlo simulation of radiotherapy, x-ray CT number of every system needs to be calibrated and converted to mass density and elemental composition. This study aims to formulate material properties of body tissues for…
Conjugated polymers are observed to aggregate in solution. To account for this observation we propose a inter-chain binding mechanism based on the intermolecular tunneling of the delocalized $\pi$-electrons occurring at points where the…
We map the conformation space of a simple lattice polymer chain to a network, where (i) the vertices of the network have a one-to-one correspondence to the conformations of the chain, and (ii) a link between two vertices indicates the…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…