PopABC: a program to infer historical demographic parameters

PopABC is a computer package for inferring the pattern of demographic divergence of closely related populations and species. The software performs coalescent simulation in the framework of approximate Bayesian computation (ABC). PopABC can also be used to perform Bayesian model choice to discriminate between different demographic scenarios. The program can be used either for research or for education and teaching purposes.

A rotating disc voltammetry study of the 1,8-dihydroxyanthraquinone mediated reduction of colloidal indigo

Colloidal indigo is reduced to an aqueous solution of leuco-indigo in a mediated two-electron process converting the water-insoluble dye into the water-soluble leuco form. The colloidal dye does not interact directly with the electrode surface, and to employ an electrochemical process for this reduction, the redox mediator 1,8-dihydroxyanthraquinone (1,8-DHAQ) is used to transfer electrons from the electrode to the dye. The mediated reduction process is investigated at a (500-kHz ultrasound-assisted) rotating disc electrode, and the quantitative analysis of voltammetric data is attempted employing the Digisim numerical simulation software package. At the most effective temperature, 353 K, the diffusion coefficient for 1,8-DHAQ is (0.84 +/- 0.08)x10(-9) m(2) s(-1), and it is shown that an apparently kinetically controlled reaction between the reduced form of the mediator and the colloidal indigo occurs within the diffusion layer at the electrode surface. The apparent bimolecular rate constant k (app)=3 mol m(-3) s(-1) for the rate law d[leuco-indigo]/dt = k(app) x [mediator] x [indigo] is determined and attributed to a mediator diffusion controlled dissolution of the colloid particles. The average particle size and the number of molecules per particles are estimated from the apparent bimolecular rate constant and confirmed by scanning electron microscopy.

First structural analysis of a naphthalene-based poly(ether ketone): Crystal and molecular simulation from X-ray powder data and diffraction modeling

Polycondensation of 2,6-dihydroxynaphthalene with 4,4'-bis(4"-fluorobenzoyl)biphenyl affords a novel, semicrystalline poly(ether ketone) with a melting point of 406 degreesC and glass transition temperature (onset) of 168 degreesC. Molecular modeling and diffraction-simulation studies of this polymer, coupled with data from the single-crystal structure of an oligomer model, have enabled the crystal and molecular structure of the polymer to be determined from X-ray powder data. This structure-the first for any naphthalene-containing poly(ether ketone)-is fully ordered, in monoclinic space group P2(1)/b, with two chains per unit cell. Rietveld refinement against the experimental powder data gave a final agreement factor (R-wp) of 6.7%.

Solid phases of cyclopentane: combined experimental and simulation study

The phase diagram of cyclopentane has been studied by powder neutron diffraction, providing diffraction patterns for phases I, II, and III, over a range of temperatures and pressures. The putative phase IV was not observed. The structure of the ordered phase III has been solved by single-crystal diffraction. Computational modeling reveals that there are many equienergetic ordered structures for cyclopentane within a small energy range. Molecular dynamics simulations reproduce the structures and diffraction patterns for phases I and III and also show an intermediate disordered phase, which is used to interpret phase II.

E-commerce system simulation for construction and demolition waste exchange

This article introduces a quantitative approach to e-commerce system evaluation based on the theory of process simulation. The general concept of e-commerce system simulation is presented based on the considerations of some limitations in e-commerce system development such as the huge amount of initial investments of time and money, and the long period from business planning to system development, then to system test and operation, and finally to exact return; in other words, currently used system analysis and development method cannot tell investors about some keen attentions such as how good their e-commerce system could be, how many investment repayments they could have, and which area they should improve regarding the initial business plan. In order to exam the value and its potential effects of an e-commerce business plan, it is necessary to use a quantitative evaluation approach and the authors of this article believe that process simulation is an appropriate option. The overall objective of this article is to apply the theory of process simulation to e-commerce system evaluation, and the authors will achieve this though an experimental study on a business plan for online construction and demolition waste exchange. The methodologies adopted in this article include literature review, system analysis and development, simulation modelling and analysis, and case study. The results from this article include the concept of e-commerce system simulation, a comprehensive review of simulation methods adopted in e-commerce system evaluation, and a real case study of applying simulation to e-commerce system evaluation. Furthermore, the authors hope that the adoption and implementation of the process simulation approach can effectively support business decision-making, and improve the efficiency of e-commerce systems.

Design, testing, and simulation of fibre composite leaf springs for heavy axle loads

This paper summarizes the design, manufacturing, testing, and finite element analysis (FEA) of glass-fibre-reinforced polyester leaf springs for rail freight vehicles. FEA predictions of load-deflection curves under static loading are presented, together with comparisons with test results. Bending stress distribution at typical load conditions is plotted for the springs. The springs have been mounted on a real wagon and drop tests at tare and full load have been carried out on a purpose-built shaker rig. The transient response of the springs from tests and FEA is presented and discussed.

Predicting the thermal inactivation of bacteria in a solid matrix: simulation studies on the relative effects of microbial thermal resistance parameters and process conditions

A combined mathematical model for predicting heat penetration and microbial inactivation in a solid body heated by conduction was tested experimentally by inoculating agar cylinders with Salmonella typhimurium or Enterococcus faecium and heating in a water bath. Regions of growth where bacteria had survived after heating were measured by image analysis and compared with model predictions. Visualisation of the regions of growth was improved by incorporating chromogenic metabolic indicators into the agar. Preliminary tests established that the model performed satisfactorily with both test organisms and with cylinders of different diameter. The model was then used in simulation studies in which the parameters D, z, inoculum size, cylinder diameter and heating temperature were systematically varied. These simulations showed that the biological variables D, z and inoculum size had a relatively small effect on the time needed to eliminate bacteria at the cylinder axis in comparison with the physical variables heating temperature and cylinder diameter, which had a much greater relative effect. (c) 2005 Elsevier B.V All rights reserved.

Cost-effectiveness of a preventive counseling and support package for postnatal depression

Objectives: This study reports the cost-effectiveness of a preventive intervention, consisting of counseling and specific support for the mother-infant relationship, targeted at women at high risk of developing postnatal depression. Methods: A prospective economic evaluation was conducted alongside a pragmatic randomized controlled trial in which women considered at high risk of developing postnatal depression were allocated randomly to the preventive intervention (n = 74) or to routine primary care (n = 77). The primary outcome measure was the duration of postnatal depression experienced during the first 18 months postpartum. Data on health and social care use by women and their infants up to 18 months postpartum were collected, using a combination of prospective diaries and face-to-face interviews, and then were combined with unit costs ( pound, year 2000 prices) to obtain a net cost per mother-infant dyad. The nonparametric bootstrap method was used to present cost-effectiveness acceptability curves and net benefit statistics at alternative willingness to pay thresholds held by decision makers for preventing 1 month of postnatal depression. Results: Women in the preventive intervention group were depressed for an average of 2.21 months (9.57 weeks) during the study period, whereas women in the routine primary care group were depressed for an average of 2.70 months (11.71 weeks). The mean health and social care costs were estimated at 2,396.9 pound per mother-infant dyad in the preventive intervention group and 2,277.5 pound per mother-infant dyad in the routine primary care group, providing a mean cost difference of 119.5 pound (bootstrap 95 percent confidence interval [Cl], -535.4, 784.9). At a willingness to pay threshold of 1,000 pound per month of postnatal depression avoided, the probability that the preventive intervention is cost-effective is .71 and the mean net benefit is 383.4 pound (bootstrap 95 percent Cl, -863.3- pound 1,581.5) pound. Conclusions: The preventive intervention is likely to be cost-effective even at relatively low willingness to pay thresholds for preventing 1 month of postnatal depression during the first 18 months postpartum. Given the negative impact of postnatal depression on later child development, further research is required that investigates the longer-term cost-effectiveness of the preventive intervention in high risk women.

The relationship between absolute and proportion scores of serial order memory: simulation predictions and empirical data

The capability of a feature model of immediate memory (Nairne, 1990; Neath, 2000) to predict and account for a relationship between absolute and proportion scoring of immediate serial recall when memory load is varied (the list-length effect, LLE) is examined. The model correctly predicts the novel finding of an LLE in immediate serial order memory similar to that observed with free recall and previously assumed to be attributable to the long-term memory component of that procedure (Glanzer, 1972). The usefulness of formal models as predictive tools and the continuity between short-term serial order and longer term item memory are considered.