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.

Effects of dendritic morphology on CA3 pyramidal cell electrophysiology: a simulation study

We investigated the effect of morphological differences on neuronal firing behavior within the hippocampal CA3 pyramidal cell family by using three-dimensional reconstructions of dendritic morphology in computational simulations of electrophysiology. In this paper, we report for the first time that differences in dendritic structure within the same morphological class can have a dramatic influence on the firing rate and firing mode (spiking versus bursting and type of bursting). Our method consisted of converting morphological measurements from three-dimensional neuroanatomical data of CA3 pyramidal cells into a computational simulator format. In the simulation, active channels were distributed evenly across the cells so that the electrophysiological differences observed in the neurons would only be due to morphological differences. We found that differences in the size of the dendritic tree of CA3 pyramidal cells had a significant qualitative and quantitative effect on the electrophysiological response. Cells with larger dendritic trees: (1) had a lower burst rate, but a higher spike rate within a burst, (2) had higher thresholds for transitions from quiescent to bursting and from bursting to regular spiking and (3) tended to burst with a plateau. Dendritic tree size alone did not account for all the differences in electrophysiological responses. Differences in apical branching, such as the distribution of branch points and terminations per branch order, appear to effect the duration of a burst. These results highlight the importance of considering the contribution of morphology in electrophysiological and simulation studies.

Boundary condition effects in the simulation study of equilibrium properties of magnetic dipolar fluids

In this paper we investigate the equilibrium properties of magnetic dipolar (ferro-) fluids and discuss finite-size effects originating from the use of different boundary conditions in computer simulations. Both periodic boundary conditions and a finite spherical box are studied. We demonstrate that periodic boundary conditions and subsequent use of Ewald sum to account for the long-range dipolar interactions lead to a much faster convergence (in terms of the number of investigated dipolar particles) of the magnetization curve and the initial susceptibility to their thermodynamic limits. Another unwanted effect of the simulations in a finite spherical box geometry is a considerable sensitivity to the container size. We further investigate the influence of the surface term in the Ewald sum-that is, due to the surrounding continuum with magnetic permeability mu(BC)-on the convergence properties of our observables and on the final results. The two different ways of evaluating the initial susceptibility, i.e., (1) by the magnetization response of the system to an applied field and (2) by the zero-field fluctuation of the mean-square dipole moment of the system, are compared in terms of speed and accuracy.

Computer simulation study of equilibrium properties of magnetic dipolar fluids

Langevin dynamics simulations are used to investigate the equilibrium magnetization properties and structure of magnetic dipolar fluids. The influence of using different boundary conditions are systematically studied. Simulation results on the initial susceptibility and magnetization curves are compared with theoretical predictions. The effect of particle aggregation is discussed in detail by performing a cluster analysis of the microstructure.

Performance of balanced two-stage empirical predictors of realized cluster latent values from finite populations: A simulation study

Predictors of random effects are usually based on the popular mixed effects (ME) model developed under the assumption that the sample is obtained from a conceptual infinite population; such predictors are employed even when the actual population is finite. Two alternatives that incorporate the finite nature of the population are obtained from the superpopulation model proposed by Scott and Smith (1969. Estimation in multi-stage surveys. J. Amer. Statist. Assoc. 64, 830-840) or from the finite population mixed model recently proposed by Stanek and Singer (2004. Predicting random effects from finite population clustered samples with response error. J. Amer. Statist. Assoc. 99, 1119-1130). Predictors derived under the latter model with the additional assumptions that all variance components are known and that within-cluster variances are equal have smaller mean squared error (MSE) than the competitors based on either the ME or Scott and Smith`s models. As population variances are rarely known, we propose method of moment estimators to obtain empirical predictors and conduct a simulation study to evaluate their performance. The results suggest that the finite population mixed model empirical predictor is more stable than its competitors since, in terms of MSE, it is either the best or the second best and when second best, its performance lies within acceptable limits. When both cluster and unit intra-class correlation coefficients are very high (e.g., 0.95 or more), the performance of the empirical predictors derived under the three models is similar. (c) 2007 Elsevier B.V. All rights reserved.

The shoving model for the glass-former LiCl center dot 6H(2)O: A molecular dynamics simulation study

Molecular dynamics (MD) simulations of LiCl center dot 6H(2)O Showed that the diffusion coefficient D, and also I lie structural relaxation time , follow a power law at high temperatures, D(-1) proportional to (T - T(0))(-mu), with the same experimental parameters for viscosity (T(0) = 207 K, mu = 2.08). Decoupling between D and occurs at T(x) similar to 1.1 T(0). High frequency acoustic excitations for the LiCl center dot 6H(2)O model were obtained by the calculation of time correlation functions of mass current fluctuations. The temperature dependence of the instantaneous shear modulus, G,(T), was considered in the shoving model for supercooled liquids [J.C. Dyre, T. Christensen, N.B. Olsen, J. Non-Cryst. Solids 352 (2006) 4635] resulting in a linear relationship log (D(-1)) vs. G root T. (C) 2009 Elsevier B.V. All rights reserved.

QoS evaluation of bandwidth schedulersin IPTV networks offered SRD fluidvideo traffic: a simulation study

IPTV is now offered by several operators in Europe, US and Asia using broadcast video over private IP networks that are isolated from Internet. IPTV services rely ontransmission of live (real-time) video and/or stored video. Video on Demand (VoD)and Time-shifted TV are implemented by IP unicast and Broadcast TV (BTV) and Near video on demand are implemented by IP multicast. IPTV services require QoS guarantees and can tolerate no more than 10-6 packet loss probability, 200 ms delay, and 50 ms jitter. Low delay is essential for satisfactory trick mode performance(pause, resume,fast forward) for VoD, and fast channel change time for BTV. Internet Traffic Engineering (TE) is defined in RFC 3272 and involves both capacity management and traffic management. Capacity management includes capacityplanning, routing control, and resource management. Traffic management includes (1)nodal traffic control functions such as traffic conditioning, queue management, scheduling, and (2) other functions that regulate traffic flow through the network orthat arbitrate access to network resources. An IPTV network architecture includes multiple networks (core network, metronetwork, access network and home network) that connects devices (super head-end, video hub office, video serving office, home gateway, set-top box). Each IP router in the core and metro networks implements some queueing and packet scheduling mechanism at the output link controller. Popular schedulers in IP networks include Priority Queueing (PQ), Class-Based Weighted Fair Queueing (CBWFQ), and Low Latency Queueing (LLQ) which combines PQ and CBWFQ.The thesis analyzes several Packet Scheduling algorithms that can optimize the tradeoff between system capacity and end user performance for the traffic classes. Before in the simulator FIFO,PQ,GPS queueing methods were implemented inside. This thesis aims to implement the LLQ scheduler inside the simulator and to evaluate the performance of these packet schedulers. The simulator is provided by ErnstNordström and Simulator was built in Visual C++ 2008 environmentand tested and analyzed in MatLab 7.0 under windows VISTA.

Simulation study of cascade heat pump for solar combisystems

This paper focuses on the study of cascade heat pump systems in combination with solar thermal for the production of hot water and space heating in single family houses with relatively high heating demand. The system concept was developed by Ratiotherm GmbH and simulated with TRNSYS 17. The basic cascade system uses the heat pump and solar collectors in parallel operation while a further development is the inclusion of an intermediate store that enables the possibility of serial/parallel operation and the use of low temperature solar heat. Parametric studies in terms of compressor size, refrigerant pair and size of intermediate heat exchanger were carried out for the optimization of the basic system. The system configurations were simulated for the complete year and compared to a reference of a solar thermal system combined with an air source heat pump. The results show ~13% savings in electricity use for all three cascade systems compared to the reference. However, the complexity of the systems is different and thus higher capital costs are expected.

Parameter estimation of Poisson generalized linear mixed models based on three different statistical principles : a simulation study

Generalized linear mixed models are flexible tools for modeling non-normal data and are useful for accommodating overdispersion in Poisson regression models with random effects. Their main difficulty resides in the parameter estimation because there is no analytic solution for the maximization of the marginal likelihood. Many methods have been proposed for this purpose and many of them are implemented in software packages. The purpose of this study is to compare the performance of three different statistical principles - marginal likelihood, extended likelihood, Bayesian analysis-via simulation studies. Real data on contact wrestling are used for illustration.

Generalized linear mixed models for the genetic evaluation of binary reproductive traits: a simulation study

The objective of this study was to evaluate the use of probit and logit link functions for the genetic evaluation of early pregnancy using simulated data. The following simulation/analysis structures were constructed: logit/logit, logit/probit, probit/logit, and probit/probit. The percentages of precocious females were 5, 10, 15, 20, 25 and 30% and were adjusted based on a change in the mean of the latent variable. The parametric heritability (h²) was 0.40. Simulation and genetic evaluation were implemented in the R software. Heritability estimates (ĥ²) were compared with h² using the mean squared error. Pearson correlations between predicted and true breeding values and the percentage of coincidence between true and predicted ranking, considering the 10% of bulls with the highest breeding values (TOP10) were calculated. The mean ĥ² values were under- and overestimated for all percentages of precocious females when logit/probit and probit/logit models used. In addition, the mean squared errors of these models were high when compared with those obtained with the probit/probit and logit/logit models. Considering ĥ², probit/probit and logit/logit were also superior to logit/probit and probit/logit, providing values close to the parametric heritability. Logit/probit and probit/logit presented low Pearson correlations, whereas the correlations obtained with probit/probit and logit/logit ranged from moderate to high. With respect to the TOP10 bulls, logit/probit and probit/logit presented much lower percentages than probit/probit and logit/logit. The genetic parameter estimates and predictions of breeding values of the animals obtained with the logit/logit and probit/probit models were similar. In contrast, the results obtained with probit/logit and logit/probit were not satisfactory. There is need to compare the estimation and prediction ability of logit and probit link functions.

MIGRATION MEASUREMENTS FROM PLASTIC PACKAGING: A SIMULATION STUDY ON INFLUENCE OF INITIAL CONCENTRATION PROFILE

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Comparison between univariate and bivariate geostatistical models for estimating catch per unit of effort (cpue): A simulation study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A deterministic simulation study of embryo marker-assisted selection for age at first calving in Nellore (Bos indicus) beef cattle

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Visual timing and adaptive behavior in a road-crossing simulation study

In this road-crossing simulation study, we assessed both participant's ability to visually judge whether or not they could cross a road, and their adaptive walking behavior. To this end, participants were presented with a road inside the laboratory on which a bike approached with different velocities from different distances. Eight children aged 5-7, ten children aged 10-12, and ten adults were asked both to verbally judge whether they could cross the road, and to actually walk across the road if possible. The results indicated that the verbal judgments were not similar to judgments to actually cross the road. With respect to safety and accuracy of judgments, groups did not differ from each other, although the youngest group tended to be more cautious. All groups appeared to use a strategy to cross the road based both on the distance and the velocity of the approaching bike. Young children waited longer on the curb before crossing the road than older children and adults. All groups adjusted their crossing time to the time-to-arrival of the bike. These findings are discussed in relation to the ecological psychological approach and the putative dissociation between vision for perception (i.e. verbal judgment) and vision for action (i.e. actual crossing). (c) 2004 Elsevier Ltd. All rights reserved.