Exactly Conservative Integrators

Traditional numerical discretizations of conservative systems generically yield an artificial secular drift of any nonlinear invariants. In this work we present an explicit nontraditional algorithm that exactly conserves these invariants. We illustrate the general method by applying it to the three-wave truncation of the Euler equations, the Lotka--Volterra predator--prey model, and the Kepler problem. This method is discussed in the context of symplectic (phase space conserving) integration methods as well as nonsymplectic conservative methods. We comment on the application of our method to general conservative systems.Comment: 30 pages, postscript (1.3MB). Submitted to SIAM J. Sci. Comput

Assessing the outcome of orthognathic surgery by three-dimensional soft tissue analysis

Studies of orthognathic surgery often focus on pre-surgical versus post-surgical changes in facial shape. In contrast, this study provides an innovative comparison between post-surgical and control shape. Forty orthognathic surgery patients were included, who underwent three different types of surgical correction: Le Fort I maxillary advancement, bilateral sagittal split mandibular advancement, and bimaxillary advancement surgery. Control facial images were captured from volunteers from local communities in Glasgow, with patterns of age, sex, and ethnic background that matched those of the surgical patients. Facial models were fitted and Procrustes registration and principal components analysis used to allow quantitative analysis, including the comparison of group mean shape and mean asymmetry. The primary characteristic of the difference in shape was found to be residual mandibular prognathism in the group of female patients who underwent Le Fort I maxillary advancement. Individual cases were assessed against this type of shape difference, using a quantitative scale to aid clinical audit. Analysis of the combined surgical groups provided strong evidence that surgery reduces asymmetry in some parts of the face such as the upper lip region. No evidence was found that mean asymmetry in post-surgical patients is greater than that in controls

Electrochemical Evaluation of LaNi_(5–x)Ge_x Metal Hydride Alloys

We report a detailed evaluation of Ge-substituted LaNi_5 for electrochemical application as a negative electrode in alkaline rechargeable cells. Alloys with small substitutions of Ge for Ni show operating pressures, chargeability, cyclic lifetime, and kinetics for hydrogen absorption and desorption all superior to those found in many other substituted LaNi_5 alloys. These improved properties were achieved with a minimal reduction in hydrogen storage capacity

Kinetic distance and kinetic maps from molecular dynamics simulation

Characterizing macromolecular kinetics from molecular dynamics (MD) simulations requires a distance metric that can distinguish slowly-interconverting states. Here we build upon diffusion map theory and define a kinetic distance for irreducible Markov processes that quantifies how slowly molecular conformations interconvert. The kinetic distance can be computed given a model that approximates the eigenvalues and eigenvectors (reaction coordinates) of the MD Markov operator. Here we employ the time-lagged independent component analysis (TICA). The TICA components can be scaled to provide a kinetic map in which the Euclidean distance corresponds to the kinetic distance. As a result, the question of how many TICA dimensions should be kept in a dimensionality reduction approach becomes obsolete, and one parameter less needs to be specified in the kinetic model construction. We demonstrate the approach using TICA and Markov state model (MSM) analyses for illustrative models, protein conformation dynamics in bovine pancreatic trypsin inhibitor and protein-inhibitor association in trypsin and benzamidine

Modelling the quark propagator

The quark propagator is at the core of lattice hadron spectrum calculations as well as studies in other nonperturbative schemes. We investigate the quark propagator with an improved staggered action (Asqtad) and an improved gluon action, which provides good quality data down to small quark masses. This is used to construct ans\"{a}tze suitable for model hadron calculations as well as adding to our intuitive understanding of QCD.Comment: Lattice2002(spectrum

Novel inferences of ionisation & recombination for particle/power balance during detached discharges using deuterium Balmer line spectroscopy

The physics of divertor detachment is determined by divertor power, particle and momentum balance. This work provides a novel analysis technique of the Balmer line series to obtain a full particle/power balance measurement of the divertor. This supplies new information to understand what controls the divertor target ion flux during detachment. Atomic deuterium excitation emission is separated from recombination quantitatively using Balmer series line ratios. This enables analysing those two components individually, providing ionisation/recombination source/sinks and hydrogenic power loss measurements. Probabilistic Monte Carlo techniques were employed to obtain full error propagation - eventually resulting in probability density functions for each output variable. Both local and overall particle and power balance in the divertor are then obtained. These techniques and their assumptions have been verified by comparing the analysed synthetic diagnostic 'measurements' obtained from SOLPS simulation results for the same discharge. Power/particle balance measurements have been obtained during attached and detached conditions on the TCV tokamak.Comment: The analysis results of this paper were formerly in arXiv:1810.0496

Scaling behavior of quark propagator in full QCD

We study the scaling behavior of the quark propagator on two lattices with similar physical volume in Landau gauge with 2+1 flavors of dynamical quarks in order to test whether we are close to the continuum limit for these lattices. We use configurations generated with an improved staggered (``Asqtad'') action by the MILC collaboration. The calculations are performed on $28^3\times 96$ lattices with lattice spacing $a = 0.09$ fm and on $20^3\times 64$ lattices with lattice spacing $a = 0.12$ fm. We calculate the quark mass function, $M(q^2)$, and the wave-function renormalization function, $Z(q^2)$, for a variety of bare quark masses. Comparing the behavior of these functions on the two sets of lattices we find that both $Z(q^2)$ and $M(q^2)$ show little sensitivity to the ultraviolet cutoff.Comment: 6 pages, 5 figure

Nano-scale analysis of titanium dioxide fingerprint-development powders

Titanium dioxide based powders are regularly used in the development of latent fingerprints on dark surfaces. For analysis of prints on adhesive tapes, the titanium dioxide is suspended in a surfactant and used in the form of a small particle reagent (SPR). Analysis of commercially available products shows varying levels of effectiveness of print development, with some powders adhering to the background as well as the print. Scanning electron microscopy (SEM) images of prints developed with different powders show a range of levels of aggregation of particles. Analytical transmission electron microscopy (TEM) of the fingerprint powder shows TiO2 particles with a surrounding coating, tens of nanometres thick, consisting of Al and Si rich material. X ray photoelectron spectroscopy (XPS) is used to determine the composition and chemical state of the surface of the powders; with a penetration depth of approximately 10nm, this technique demonstrates differing Ti: Al: Si ratios and oxidation states between the surfaces of different powders. Levels of titanium detected with this technique demonstrate variation in the integrity of the surface coating. The thickness, integrity and composition of the Al/Si-based coating is related to the level of aggregation of TiO2 particles and efficacy of print development