Related papers: Opening a hydrophobic gate: the nicotinic acetylch…
In this work we investigate the use of nanoporous carrier as drug delivery systems for hydrophobic molecules. By studying a model system made of porous silicon loaded with beta-carotene, we unveil a fundamental limitation of these carriers…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We study the behaviour of a hydrophobic chain near a hydrophobic boundary in two dimensions, using the decorated lattice model of Berkema and Widom [G.T. Barkema and B. Widom, J. Chem. Phys. 113, 2349 (2000)] to obtain effective,…
Resonant tunneling diodes are formed using AlN/GaN core-shell nanowire heterostructures grown by plasma assisted molecular beam epitaxy on n-Si(111) substrates. By using a coaxial geometry these devices take advantage of non-polar (m-plane)…
Analytic estimates for the forces and free energy generated by bilayer deformation reveal a compelling and intuitive model for MscL channel gating analogous to the nucleation of a second phase. We argue that the competition between…
Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermody- namic understanding of this phenomenon, we use the recently developed Two Phase…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
The connectivity of the hydrophobic medium in the nonionic binary system C$_{12}$EO$_6$/H$_2$O is studied by monitoring the diffusion constants of tracer molecules at the transition between the hexagonal mesophase and the fluid isotropic…
Nanofluidic ionic transistors typically require gate voltages above 1 V and operate only at sub millimolar ionic strengths, limiting their biocompatible applications. We demonstrate ionic transistors consisting of single sub 10 nm nanopores…
We recently introduced a physical model [Hoang et al., P. Natl. Acad. Sci. USA (2004), Banavar et al., Phys. Rev. E (2004)] for proteins which incorporates, in an approximate manner, several key features such as the inherent anisotropy of a…
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…
The Critical Path Approximation ("CPA") is integrated with a lattice-based approach to percolation to provide a model for conductivity in nanofibre-based composites. Our treatment incorporates a recent estimate for the anisotropy in…
We investigate the concept of molecular-sized outward-swinging gate, which allows for entropy decrease in an isolated system. The theoretical analysis, the Monte Carlo simulation, and the direct solution of governing equations all suggest…
In this work we propose a channel backscattering model in which increased carrier temperature at the top of the potential energy barrier in the channel is taken into account. This model represents an extension of a previous model by the…
An important consideration in miniaturizing transistors is maximizing the coupling between the gate and the semiconductor channel. A nanowire with a coaxial metal gate provides optimal gate-channel coupling, but has only been realized for…
Folding channels and free-energy landscapes of hydrophobic-polar heteropolymers are discussed on the basis of a minimalistic off-lattice coarse-grained model. We investigate how rearrangements of hydrophobic and polar monomers in a…
In this work, the morphology of nematic capillary nanobridges in slit pores separated by a vertical distance $D$ will be characterised by Monte Carlo simulations for oblate molecules nematogen modelled by the Gay-Berne potential. Previous…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
Channel proteins, that selectively conduct molecules across cell membranes, often exhibit an asymmetric structure. By means of a stochastic model, we argue that channel asymmetry in the presence of non-equilibrium fluctuations, fueled by…
The realization of single-molecule electronic devices, in which a nanometer-scale molecule is connected to macroscopic leads, requires the reproducible production of highly ordered nanoscale gaps in which a molecule of interest is…