An analysis of track mechanics to improve the simulation of the ride dynamics of tracklaying vehicles; final report,

"Performed under the technical supervision of the Dynamic Simulations Laboratory, Ordnance Tank-Automotive Command, Detroit Arsenal."

Molecular electronic bibliography /

v. 1. Molecular quantum mechanics and molecular electronic spectroscopy: early workers.

Microcanonical temperature for a classical field: Application to Bose-Einstein condensation

We show that the projected Gross-Pitaevskii equation (PGPE) can be mapped exactly onto Hamilton's equations of motion for classical position and momentum variables. Making use of this mapping, we adapt techniques developed in statistical mechanics to calculate the temperature and chemical potential of a classical Bose field in the microcanonical ensemble. We apply the method to simulations of the PGPE, which can be used to represent the highly occupied modes of Bose condensed gases at finite temperature. The method is rigorous, valid beyond the realms of perturbation theory, and agrees with an earlier method of temperature measurement for the same system. Using this method we show that the critical temperature for condensation in a homogeneous Bose gas on a lattice with a uv cutoff increases with the interaction strength. We discuss how to determine the temperature shift for the Bose gas in the continuum limit using this type of calculation, and obtain a result in agreement with more sophisticated Monte Carlo simulations. We also consider the behavior of the specific heat.

Pore characterization of carbonaceous materials by DFT and GCMC simulations: A review

A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modem tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.

Adsorption of Supercritical fluids on graphitised thermal carbon black: Molecular layer structure theory versus grand canonical Monte Carlo simulation

This paper presents a detailed analysis of adsorption of supercritical fluids on nonporous graphitized thermal carbon black. Two methods are employed in the analysis. One is the molecular layer structure theory (MLST), proposed recently by our group, and the other is the grand canonical Monte Carlo (GCMC) simulation. They were applied to describe the adsorption of argon, krypton, methane, ethylene, and sulfur hexafluoride on graphitized thermal carbon black. It was found that the MLST describes all the experimental data at various temperatures well. Results from GCMC simulations describe well the data at low pressure but show some deviations at higher pressures for all the adsorbates tested. The question of negative surface excess is also discussed in this paper.

Quantum dynamics with stochastic gauge simulations

The general idea of a stochastic gauge representation is introduced and compared with more traditional phase-space expansions, like the Wigner expansion. Stochastic gauges can be used to obtain an infinite class of positive-definite stochastic time-evolution equations, equivalent to master equations, for many systems including quantum time evolution. The method is illustrated with a variety of simple examples ranging from astrophysical molecular hydrogen production, through to the topical problem of Bose-Einstein condensation in an optical trap and the resulting quantum dynamics.

Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays

The structural and dynamic properties of dioctadecyldimethylammoniums (DODDMA) intercalated into 2:1 layered clays are investigated using isothermal-isobaric (NPT) molecular dynamics (MD) simulation. The simulated results are in reasonably good agreement with the available experimental measurements, such as X-ray diffraction (XRD), atom force microscopy (AFM), Fourier transform infrared (FTIR), and nuclear magnetic resonance (NMR) spectroscopies. The nitrogen atoms are found to be located mainly within two layers close to the clay surface whereas methylene groups form a pseudoquadrilayer structure. The results of tilt angle and order parameter show that interior two-bond segments of alkyl chains prefer an arrangement parallel to the clay surface, whereas the segments toward end groups adopt a random orientation. In addition, the alkyl chains within the layer structure lie almost parallel to the clay surface whereas those out of the layer structure are essentially perpendicular to the surface. The trans conformations are predominant in all cases although extensive gauche conformations are observed, which is in agreement with previous simulations on n-butane. Moreover, an odd-even effect in conformation distributions is observed mainly along the chains close to the head and tail groups. The diffusion constants of both nitrogen atoms and methylene groups in these nanoconfined alkyl chains increase with the temperature and methelene position toward the tail groups.

Three-dimensional solitons in coupled atomic-molecular Bose-Einstein condensates

We present a theoretical analysis of three-dimensional (3D) matter-wave solitons and their stability properties in coupled atomic and molecular Bose-Einstein condensates (BECs). The soliton solutions to the mean-field equations are obtained in an approximate analytical form by means of a variational approach. We investigate soliton stability within the parameter space described by the atom-molecule conversion coupling, the atom-atom s-wave scattering, and the bare formation energy of the molecular species. In terms of ordinary optics, this is analogous to the process of sub- or second-harmonic generation in a quadratic nonlinear medium modified by a cubic nonlinearity, together with a phase mismatch term between the fields. While the possibility of formation of multidimensional spatiotemporal solitons in pure quadratic media has been theoretically demonstrated previously, here we extend this prediction to matter-wave interactions in BEC systems where higher-order nonlinear processes due to interparticle collisions are unavoidable and may not be neglected. The stability of the solitons predicted for repulsive atom-atom interactions is investigated by direct numerical simulations of the equations of motion in a full 3D lattice. Our analysis also leads to a possible technique for demonstrating the ground state of the Schrodinger-Newton and related equations that describe Bose-Einstein condensates with nonlocal interparticle forces.

A parallel implementation of the lattice solid model for the simulation of rock mechanics and earthquake dynamics

The Lattice Solid Model has been used successfully as a virtual laboratory to simulate fracturing of rocks, the dynamics of faults, earthquakes and gouge processes. However, results from those simulations show that in order to make the next step towards more realistic experiments it will be necessary to use models containing a significantly larger number of particles than current models. Thus, those simulations will require a greatly increased amount of computational resources. Whereas the computing power provided by single processors can be expected to increase according to Moore's law, i.e., to double every 18-24 months, parallel computers can provide significantly larger computing power today. In order to make this computing power available for the simulation of the microphysics of earthquakes, a parallel version of the Lattice Solid Model has been implemented. Benchmarks using large models with several millions of particles have shown that the parallel implementation of the Lattice Solid Model can achieve a high parallel-efficiency of about 80% for large numbers of processors on different computer architectures.

Ion trap simulations of quantum fields in an expanding universe

We propose an experiment in which the phonon excitation of ion(s) in a trap, with a trap frequency exponentially modulated at rate kappa, exhibits a thermal spectrum with an Unruh temperature given by k(B)T=h kappa. We discuss the similarities of this experiment to the response of detectors in a de Sitter universe and the usual Unruh effect for uniformly accelerated detectors. We demonstrate a new Unruh effect for detectors that respond to antinormally ordered moments using the ion's first blue sideband transition.

Modeling the molecular weight distribution of block copolymer formation in a reversible addition-fragmentation chain transfer mediated living radical polymerization

Block copolymers have become an integral part of the preparation of complex architectures through self-assembly. The use of reversible addition-fragmentation chain transfer (RAFT) allows blocks ranging from functional to nonfunctional polymers to be made with predictable molecular weight distributions. This article models block formation by varying many of the kinetic parameters. The simulations provide insight into the overall polydispersities (PDIs) that will be obtained when the chain-transfer constants in the main equilibrium steps are varied from 100 to 0.5. When the first dormant block [polymer-S-C(Z)=S] has a PDI of 1 and the second propagating radical has a low reactivity to the RAFT moiety, the overall PDI will be greater than 1 and dependent on the weight fraction of each block. When the first block has a PDI of 2 and the second propagating radical has a low reactivity to the RAFT moiety, the PDI will decrease to around 1.5 because of random coupling of two broad distributions. It is also shown how we can in principle use only one RAFT agent to obtain block copolymers with any desired molecular weight distribution. We can accomplish this by maintaining the monomer concentration at a constant level in the reactor over the course of the reaction. (c) 2005 Wiley Periodicals, Inc.

Design strategies for controlling the molecular weight and rate using reversible addition-fragmentation chain transfer mediated living radical polymerization

Living radical polymerization has allowed complex polymer architectures to be synthesized in bulk, solution, and water. The most versatile of these techniques is reversible addition-fragmentation chain transfer (RAFT), which allows a wide range of functional and nonfunctional polymers to be made with predictable molecular weight distributions (MWDs), ranging from very narrow to quite broad. The great complexity of the RAFT mechanism and how the kinetic parameters affect the rate of polymerization and MWD are not obvious. Therefore, the aim of this article is to provide useful insights into the important kinetic parameters that control the rate of polymerization and the evolution of the MWD with conversion. We discuss how a change in the chain-transfer constant can affect the evolution of the MWD. It is shown how we can, in principle, use only one RAFT agent to obtain a poly-mer with any MWD. Retardation and inhibition are discussed in terms of (1) the leaving R group reactivity and (2) the intermediate radical termination model versus the slow fragmentation model. (c) 2005 Wiley Periodicals, Inc.

Testing multiple mapping conditioning mixing for Monte Carlo probability density function simulations

Mitarai [Phys. Fluids 17, 047101 (2005)] compared turbulent combustion models against homogeneous direct numerical simulations with extinction/recognition phenomena. The recently suggested multiple mapping conditioning (MMC) was not considered and is simulated here for the same case with favorable results. Implementation issues crucial for successful MMC simulations are also discussed.

CFD simulations of hydrocyclones with an air core - Comparison between large eddy simulations and a second moment closure

CFD simulations of the 75 mm, hydrocyclone of Hsieh (1988) have been conducted using Fluent TM. The simulations used 3-dimensional body fitted grids. The simulations were two phase simulations where the air core was resolved using the mixture (Manninen et al., 1996) and VOF (Hirt and Nichols, 1981) models. Velocity predictions from large eddy simulations (LES), using the Smagorinsky-Lilly sub grid scale model (Smagorinsky, 1963; Lilly, 1966) and RANS simulations using the differential Reynolds stress turbulence model (Launder et al., 1975) were compared with Hsieh's experimental velocity data. The LES simulations gave very good agreement with Hsieh's data but required very fine grids to predict the velocities correctly in the bottom of the apex. The DRSM/RANS simulations under predicted tangential velocities, and there was little difference between the velocity predictions using the linear (Launder, 1989) and quadratic (Speziale et al., 1991) pressure strain models. Velocity predictions using the DRSM turbulence model and the linear pressure strain model could be improved by adjusting the pressure strain model constants.

Molecular dynamics study of MscL interactions with a curved lipid bilayer

Mechanosensitivity is a ubiquitous sensory mechanism found in living organisms. The simplest known mechanotransducing mechanism is found in bacteria in the form of the mechanosensitive membrane channel of large conductance, MscL. This channel has been studied extensively using a variety of methods at a functional and structural level. The channel is gated by membrane tension in the lipid bilayer alone. It serves as a safety valve protecting bacterial cells against hypoosmotic shock. MscL of Escherichia coli embedded in bilayers composed of asymmetric amounts of single-tailed and double-tailed lipids has been shown to gate spontaneously, even in the absence of membrane tension. To gain insight into the effect of the lipid membrane composition and geometry on MscL structure, a fully solvated, all-atom model of MscL in a stress-free curved bilayer composed of double- and single-tailed lipids was studied using a 9.5-ns molecular dynamics simulation. The bilayer was modeled as a domed structure accommodating the asymmetric composition of the monolayers. During the course of the simulation a spontaneous restructuring of the periplasmic loops occurred, leading to interactions between one of the loops and phospholipid headgroups. Previous experimental studies of the role of the loops agree with the observation that opening starts with a restructuring of the periplasmic loop, suggesting an effect of the curved bilayer. Because of limited resources, only one simulation of the large system was performed. However, the results obtained suggest that through the geometry and composition of the bilayer the protein structure can be affected even on short timescales.