Molecular dynamics simulations of shock waves in oriented nitromethane single crystals

The structural relaxation of crystalline nitromethane initially at T = 200 K subjected to moderate (~15 GPa) supported shocks on the (100), (010), and (001) crystal planes has been studied using microcanonical molecular dynamics with the nonreactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. The responses to the shocks were determined by monitoring the mass density, the intermolecular, intramolecular, and total temperatures (average kinetic energies), the partitioning of total kinetic energy among Cartesian directions, the radial distribution functions for directions perpendicular to those of shock propagation, the mean-square displacements in directions perpendicular to those of shock propagation, and the time dependence of molecular rotational relaxation as a function of time. The results show that the mechanical response of crystalline nitromethane strongly depends on the orientation of the shock wave. Shocks propagating along [100] and [001] result in translational disordering in some crystal planes but not in others, a phenomenon that we refer to as plane-specific disordering; whereas for [010] the shock-induced stresses are relieved by a complicated structural rearrangement that leads to a paracrystalline structure. The plane-specific translational disordering is more complete by the end of the simulations (~6 ps) for shock propagation along [001] than along [100]. Transient excitation of the intermolecular degrees of freedom occurs in the immediate vicinity of the shock front for all three orientations; the effect is most pronounced for the [010] shock. In all three cases excitation of molecular vibrations occurs more slowly than the intermolecular excitation. The intermolecular and intramolecular temperatures are nearly equal by the end of the simulations, with 400-500 K of net shock heating. Results for two-dimensional mean-square molecular center-of-mass displacements, calculated as a function of time since shock wave passage in planes perpendicular to the direction of shock propagation, show that the molecular translational mobility in the picoseconds following shock wave passage is greatest for [001] and least for the [010] case. In all cases the root-mean-square center-of-mass displacement is small compared to the molecular diameter of nitromethane on the time scale of the simulations. The calculated time scales for the approach to thermal equilibrium are generally consistent with the predictions of a recent theoretical analysis due to Hooper [J. Chem. Phys. 132, 014507 (2010)].     

Hydroboration of an alkene by amine-boranes catalysed by a [Rh(PR3)2]+ fragment. Mechanistic insight and tandem hydroboration/dehydrogenation

The catalytic hydroboration of tert-butylethene using H(3)B·NMe(3) gives RH(2)B·NMe(3). With H(3)B·NMe(2)H tandem hydroboration under mild conditions/dehydrocoupling occurs that produces R(2)B=NMe(2) (R = H, CH(2)CH(2)(t)Bu).     

Time domain simulation in photonics: A comparison of nonlinear dispersive polarisation models

The paper investigates and compares a range of different models currently used for modelling nonlinear optical phenomena. The models are implemented in the numerical time domain Transmission Line Modelling (TLM) method and include a Kerr model and different formulations of the Duffing model. The models are used to simulate an all-optical limiter for a CW input and results compared with ones available in the literature. This enables a comparison to be made between the different models, from which it is concluded that the Duffing model has some advantages, when modelling materials and phenomena involving more than one frequency, arising from its ability to describe dispersive effects. These conclusions are further supported by the simulation results obtained for a pulse input.     

Effective and flexible analysis for propagation in time varying waveguides

The equivalence between the propagation of dispersive modal fields in two-dimensional waveguides, and plane waves in a one-dimensional plasma is presented. Exploitation of this equivalence allows a time domain variant of the effective index approach to be used to model dispersive waveguides problems very efficiently. A time domain integral equation is developed for this important practical case and the stability of a computer algorithm based upon it is improved by means of both a semi-implicit formulation and the use of a modified space–time mesh.     

Using an Integer Programming Model to Determine the Price of Combination Vaccines for Childhood Immunization

The Recommended Childhood Immunization Schedule has become sufficiently crowded that the prospect of adding additional vaccines to this schedule may not be well received by either health-care providers or parents/guardians. This has encouraged vaccine manufacturers to develop combination vaccines that can permit new vaccines to be added to the schedule without requiring children to be exposed to an unacceptable number of injections during a single clinic visit. This paper develops an integer programming model to assess the economic premium that exists in having combination vaccines available. The results of this study suggest that combination vaccines provide a cost effective alternative to individual vaccines and that further developments and innovations in this area by vaccine manufacturers can provide significant economic and societal benefits.     

Limits on neutrino oscillations from a study of νe charged current interactions

We have fully analysed all events with a single electron obtained in an exposure of BEBC to the 350 GeV wide-band neutrino beam at CERN. The data agrees well with expectations based on the calculated ν_e flux and assuming μ?e universality. Using both the rate and the kinematic distributions, improved limits are set on ν_e → ν_X, ν_μ → ν_e, ν_μ → ν_τ mixing.     

Relativity of temperature and the hawking effect

A general, rigorous derivation of the Hawking effect for interacting fields is outlined within the framework of axiomatic Field Theory and Statistical Mechanics.