Curvature Dependence of the Mass Accommodation Coefficient.

Mass accommodation coefficient, a parameter that captures molecular transport phenomena at liquid-vapor interfaces, is essential for predicting the growth of liquid droplets during condensation processes but is difficult to obtain experimentally. Molecular simulations have been widely used to obtain accommodation coefficients for planar interfaces, but the applicability of planar accommodation coefficients to the high-curvature interfaces present in very small droplets is not clear. In this work, molecular dynamics simulations are used to compute equilibrium mass accommodation coefficients at different temperatures for small droplets of various fluids, including Lennard-Jones and Buckingham fluids, benzene, butane, methane, methanol, and water.

Thermally Induced Structural Evolution of Silicon- and Oxygen-Containing Hydrogenated Amorphous Carbon: A Combined Spectroscopic and Molecular Dynamics Simulation Investigation.

Silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) coatings are amorphous thin-film materials composed of hydrogenated amorphous carbon (a-C:H), doped with silicon and oxygen. Compared to a-C:H, a-C:H:Si:O exhibits much lower susceptibility to oxidative degradation and higher thermal stability, making a-C:H:Si:O attractive for many applications. However, the physical mechanisms for this improved behavior are not understood.

Fluid-fluid interfacial mobility from random walks.

Dual control volume grand canonical molecular dynamics is used to perform the first calculation of fluid-fluid interfacial mobilities. The mobility is calculated from one-dimensional random walks of the interface by relating the diffusion coefficient to the interfacial mobility. Three different calculation methods are employed: one using the interfacial position variance as a function of time, one using the mean-squared interfacial displacement, and one using the time-autocorrelation of the interfacial velocity.

Mass-flow-rate-controlled fluid flow in nanochannels by particle insertion and deletion.

A nonequilibrium molecular dynamics method to induce fluid flow in nanochannels, the insertion-deletion method (IDM), is introduced. IDM inserts and deletes particles within distinct regions in the domain, creating locally high and low pressures. The benefits of IDM are that it directly controls a physically meaningful quantity, the mass flow rate, allows for pressure and density gradients to develop in the direction of flow, and permits treatment of complex aperiodic geometries.

Up and down translocation events and electric double-layer formation inside solid-state nanopores.

We present a theoretical study of nanorod translocation events through solid-state nanopores of different sizes which result in positive or negative ion conductance changes. Using theoretical models, we show that positive conductance changes or up events happen for nanopore diameters smaller than a transition diameter dt, and negative conductance changes or down events occur for nanopore diameters larger than dt. We investigate the underlying physics of such translocation phenomena and describe the significance of the electric double-layer effects for nanopores with small diameters.

NEMS With Broken T Symmetry: Graphene Based Unidirectional Acoustic Transmission Lines.

In this work we discuss the idea of one-way acoustic signal isolation in low dimensional nanoelectromechanical oscillators. We report a theoretical study showing that one-way conversion between in-phase and anti-phase vibrational modes of a double layer graphene nanoribbon is achieved by introducing spatio-temporal modulation of system properties. The required modulation length in order to reach full conversion between the two modes is subsequently calculated.

Gold nanorod translocations and charge measurement through solid-state nanopores.

We study translocations of gold nanoparticles and nanorods through silicon nitride nanopores and present a method for determining the surface charge of nanorods from the magnitude of the ionic current change as nanorods pass through the pore. Positively charged nanorods and spherical nanoparticles with average diameters 10 nm and average nanorod lengths between 44 and 65 nm were translocated through 40 nm thick nanopores with diameters between 19 and 27 nm in 1, 10, or 100 mM KCl solutions. Nanorod passage through the nanopores decreases ion current in larger diameter pores, as in the case of typical Coulter counters, but it increases ion current in smaller diameter nanopores, likely because of the interaction of the nanopore's and nanoparticle's double layers.

Strain- and defect-mediated thermal conductivity in silicon nanowires.

The unique thermal transport of insulating nanostructures is attributed to the convergence of material length scales with the mean free paths of quantized lattice vibrations known as phonons, enabling promising next-generation thermal transistors, thermal barriers, and thermoelectrics. Apart from size, strain and defects are also known to drastically affect heat transport when introduced in an otherwise undisturbed crystalline lattice. Here we report the first experimental measurements of the effect of both spatially uniform strain and point defects on thermal conductivity of an individual suspended nanowire using in situ Raman piezothermography.

Size dependent elastic moduli of CdSe nanocrystal superlattices predicted from atomistic and coarse grained models.

Nanocrystal superlattices are materials formed by assembly of monodisperse nanocrystal building blocks that are tunable in composition, size, shape, and surface functionalization. Such materials offer the potential to realize unprecedented combinations of physical properties, but theoretical prediction of such properties, particularly elastic properties, remains a challenge. Here we report the Young's moduli, bulk moduli, and Poisson's ratios of CdSe nanocrystal superlattices computed from fully atomistic molecular dynamics simulations, coarse grained models, and effective medium theory.

Velocity and stress autocorrelation decay in isothermal dissipative particle dynamics.

The velocity and stress autocorrelation decay in a dissipative particle dynamics ideal fluid model is analyzed in this paper. The autocorrelation functions are calculated at three different friction parameters and three different time steps using the well-known Groot/Warren algorithm and newer algorithms including self-consistent leap-frog, self-consistent velocity Verlet and Shardlow first and second order integrators. At low friction values, the velocity autocorrelation function decays exponentially at short times, shows slower-than exponential decay at intermediate times, and approaches zero at long times for all five integrators.

Thermal expansion and impurity effects on lattice thermal conductivity of solid argon.

Thermal expansion and impurity effects on the lattice thermal conductivity of solid argon have been investigated with equilibrium molecular dynamics simulation. Thermal conductivity is simulated over the temperature range of 20-80 K. Thermal expansion effects, which strongly reduce thermal conductivity, are incorporated into the simulations using experimentally measured lattice constants of solid argon at different temperatures.

Improved coronary disease detection with quantitative attenuation-corrected Tl-201 images.

Background: The normal distribution of myocardial tracer activity is different in attenuation-corrected images compared with uncorrected images. We therefore postulated that quantitation of attenuation-corrected thallium 201 images with direct comparison to a database of healthy subjects could improve detection of coronary artery stenoses.

Methods And Results: In 49 patients with angiographic evidence of coronary artery disease and 69 patients with a less than 5% likelihood of coronary artery disease, tomographic Tl-201 myocardial imaging was performed by means of a triple-headed camera with fan-beam collimators and the images were processed with attenuation correction, with attenuation and Compton scatter correction, and without correction.