Adsorption and diffusion of molecular nitrogen in single wall carbon nanotubes

Using molecular simulation, the adsorption and self-diffusion of diatomic nitrogen molecules inside a single wall carbon nanotube have been studied over a range of nanotube diameters (8.61-15.66 A) and loadings at temperatures of 100 and 298 K. Nitrogen adsorption energy is found to increase as the nanotube diameter is reduced toward the molecular diameter of nitrogen. A discrete organization of the nitrogen into adsorbed layers is observed at high loadings that follows a regular progression determined primarily by geometric considerations. The formation of an adsorbate core at the center of the nanotube is found to increase the self-diffusion of nitrogen. A "wormlike" phase is found for the adsorbed nitrogen in the (15, 0) carbon nanotube at high loadings and at 100 K.     

Permanently oriented antibody immobilization for digoxin determination with a flow-through fluoroimmunosensor

This paper reports a new flow-through fluoroimmunosensor, the function of which is based on antibodies immobilized on an inmunoreactor of controlled-pore glass (CPG), for determination of digoxin, used in the treatment of congestive heart failure and artery disease. The immunosensor has a detection limit of 1.20 microg L(-1) and provides high reproducibility (RSD=4.5% for a concentration of 0.0025 mg L(-1), and RSD=6.7% for 0.01 mg L(-1)). The optimum working concentration range was found to be 1.2 x 10(-3)-4.0 x 10(-2) mg L(-1). The lifetime of the immunosensor was about 50 immunoassays; if stored unused its lifetime can be extended to three months. A sample speed of about 10-12 samples per hour can be attained. Possible interference from substances with structures similar to digoxin (morphine, heroin, tebaine, codeine, pentazocine and narcotine) was investigated. No cross-reactivity was seen at the highest digoxin: interferent ratio studied (1:100). The proposed fluoroimmunosensor was successfully used to determine digoxin concentrations in human serum samples.     

Modeling sound transmission through the pulmonary system and chest with application to diagnosis of a collapsed lung

A theoretical and experimental study was undertaken to examine the feasibility of using audible-frequency vibro-acoustic waves for diagnosis of pneumothorax, a collapsed lung. The hypothesis was that the acoustic response of the chest to external excitation would change with this condition. In experimental canine studies, external acoustic energy was introduced into the trachea via an endotracheal tube. For the control (nonpneumothorax) state, it is hypothesized that sound waves primarily travel through the airways, couple to the lung parenchyma, and then are transmitted directly to the chest wall. In contradistinction, when a pneumothorax is present the intervening air presents an added barrier to efficient acoustic energy transfer. Theoretical models of sound transmission through the pulmonary system and chest region to the chest wall surface are developed to more clearly understand the mechanisms of intensity loss when a pneumothorax is present, relative to a baseline case. These models predict significant decreases in acoustic transmission strength when a pneumothorax is present, in qualitative agreement with experimental measurements. Development of the models, their extension via finite element analysis, and comparisons with experimental canine studies are reviewed.     

Interatomic Lennard-Jones potentials of linear and branched alkanes calibrated by Gibbs ensemble simulations for vapor-liquid equilibria

We propose Lennard-Jones potential parameters for interatomic interactions of linear and branched alkanes based on matching the results of Gibbs ensemble simulations of vapor-liquid equilibria to experimental data. The alkane model is similar as in the OPLS-AA, but multiple atom types for carbon based on the number of covalently bonded hydrogen atoms are necessary to accurately reproduce liquid densities and enthalpies of vaporization with the errors of 2.1% and 3.3%, respectively, for hydrocarbons of various chain lengths and structures. We find that the attraction energies of the carbon atoms are almost proportional to the number of covalent hydrogen atoms with each increasing the carbon energy parameter by approximately 0.033 kcal/mol. Though the present force field outperforms the OPLS-AA force field for alkanes we studied, systematic deviations for vapor pressures are still observed with errors of 15%-30%, and critical temperatures are slightly underestimated. We think that these shortcomings are probably due to the inadequacy of the two-parameter Lennard-Jones potential, and especially its behavior at short distances.     

Electron-electron and spin-orbit interactions in armchair graphene ribbons

The effects of intrinsic spin-orbit and Coulomb interactions on low-energy properties of finite width graphene armchair ribbons are studied by means of a Dirac Hamiltonian. It is shown that metallic states subsist in the presence of intrinsic spin-orbit interactions as spin-filtered edge states, in contrast with the insulating behavior predicted for graphene planes. A charge-gap opens due to Coulomb interactions in neutral ribbons, that vanishes as Delta approximately 1/W, with a gapless spin sector. Weak intrinsic spin-orbit interactions do not change the insulating behavior. Explicit expressions for the width-dependent gap and various correlation functions are presented.     

The combined simulation approach of atomistic and continuum models for the thermodynamics of lysozyme crystals

We have studied the thermodynamic properties of hen egg white lysozyme crystals using a novel simulation method combining atomistic Monte Carlo simulation to calculate van der Waals interactions and the boundary element method to solve the Poisson-Boltzmann equation for the electrostatic interactions. For computational simplicity, we treat the protein as a rigid body, using the crystallographic coordinates of all non-hydrogen atoms of the protein to describe the detailed shape. NVT Monte Carlo simulations are carried out for tetragonal and orthorhombic crystals to obtain the van der Waals energy, incorporating an implicit solvation effect. For crystal phases, an optimally linearized Poisson-Boltzmann equation is used to include the effect of the Donnan equilibrium of the salt ions. The Helmholtz energy is obtained from expanded ensemble Monte Carlo simulations. By using the force field parameters that had previously been tuned for the solution properties, reasonable agreement with experiment is found for the crystallization energy of the tetragonal form. The prediction of the entropy is also reasonable with a slight underestimation suggesting the release of a few water molecules per protein during the crystallization. However, the predictions of the properties of the orthorhombic crystal are poor, probably due to differences in the solvation structure as indicated by experiments, and also as a result of the approximate force field used.