Flow properties of dendrimers are studied with the aid of nonequilibrium molecular dynamics techniques. Simulations are performed in the NpT ensemble using the NpT-SLLOD algorithm [P. J. Davis and D. J. Evans, J. Chem. Phys. 100, 541 (1994)] and are compared to the results from simulations performed in the NVT ensemble reported earlier [J. T. Bosko, B. D. Todd, and R. J. Sadus, Chem. Phys. 121,...

Using NPT and NVT molecular dynamics simulation techniques, we have simulated an atomistic model of solvated Nafion in the lithium salt form, with the following three main objectives: (i) to obtain details on the local environment of the lithium cations and to assess the solvent effect on their binding, (ii) to investigate the translational and rotational motion of solvent molecules (water and ...

Nested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. NS has been used predominately to compute the canonical (NVT) partition function. Although NS has recently been used to obtain the ...

The self-assembly of proteins into β-sheet-rich amyloid fibrils has been observed to occur with sigmoidal kinetics, indicating that the system initially is trapped in a metastable state. Here, we use a minimal lattice-based model to explore the thermodynamic forces driving amyloid formation in a finite canonical (NVT) system. By means of generalized-ensemble Monte Carlo techniques and a semi-an...

We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter sized particles with differently charged surface regions. We extend conventional integral equation schemes to this particular class of systems: our approach is...

Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the NVT ensemble using an estimator for elastic constants Ci j . The other method is based on simulations in the NpT ensemble exploiting the relationship between strain fluctuations and elastic constants. The strengths and weaknesses...

The densifying kinetics of lithium dendrites is characterized with effective activation energy of Ea ≈ 6 - 7 kcal mol(-1) in our experiments and molecular dynamics computations. We show that heating lithium dendrites for 55 °C reduces the representative dendrites length λ¯(T,t) up to 36%. NVT reactive force field simulations on three-dimensional glass phase dendrites produced by our coarse grai...

Resumo—Os modelos computacionais de atenção visual, originalmente desenvolvidos para explicar o funcionamento dos mecanismos de atenção biológicos, ultimamente vem sendo utilizados como uma espécie de front-end em aplicações de visão computacional. Porém os requisitos necessários neste tipo de aplicação são completamente diferentes dos originalmente propostos. Em especial, um sistema de visão c...

BACKGROUND Visual loss following stroke impacts significantly on activities of daily living and is an independent risk factor for becoming dependent. Routinely, allied health clinicians provide training for visual field loss, mainly with eye movement based therapy. The effectiveness of the compensatory approach to rehabilitation remains inconclusive largely due to difficulty in validating funct...