Xsophe, A computer simulation software suite (v 1.1) and its application to the analysis of EPR spectra from the molbydoenzyme dimethylsulfide dehydrogenase

Proceedings of the 44th Rocky Mountain conference on analytical chemistry

Linking the witness simulation software to an expert system to represent a decision-making process

Expert systems, and artificial intelligence more generally, can provide a useful means for representing decision-making processes. By linking expert systems software to simulation software an effective means of including these decision-making processes in a simulation model can be achieved. This paper demonstrates how a commercial-off-the-shelf simulation package (Witness) can be linked to an expert systems package (XpertRule) through a Visual Basic interface. The methodology adopted could be used for models, and possibly software, other than those presented here.

The application of contact mechanics to the numerical simulation of particulate material

Particulate solids are complex redundant systems which consist of discrete particles. The interactions between the particles are complex and have been the subject of many theoretical and experimental investigations. Invetigations of particulate material have been restricted by the lack of quantitative information on the mechanisms occurring within an assembly. Laboratory experimentation is limited as information on the internal behaviour can only be inferred from measurements on the assembly boundary, or the use of intrusive measuring devices. In addition comparisons between test data are uncertain due to the difficulty in reproducing exact replicas of physical systems. Nevertheless, theoretical and technological advances require more detailed material information. However, numerical simulation affords access to information on every particle and hence the micro-mechanical behaviour within an assembly, and can replicate desired systems. To use a computer program to numerically simulate material behaviour accurately it is necessary to incorporte realistic interaction laws. This research programme used the finite difference simulation program `BALL', developed by Cundall (1971), which employed linear spring force-displacement laws. It was thus necessary to incorporate more realistic interaction laws. Therefore, this research programme was primarily concerned with the implementation of the normal force-displacement law of Hertz (1882) and the tangential force-displacement laws of Mindlin and Deresiewicz (1953). Within this thesis the contact mechanics theories employed in the program are developed and the adaptations which were necessary to incorporate these laws are detailed. Verification of the new contact force-displacement laws was achieved by simulating a quasi-static oblique contact and single particle oblique impact. Applications of the program to the simulation of large assemblies of particles is given, and the problems in undertaking quasi-static shear tests along with the results from two successful shear tests are described.

Comparison of BER estimation methods in numerical simulation of 40 Gbit/s RZ-DPSK transmission

This study analyzes the validity of different Q-factor models in the BER estimation in RZ-DPSK transmission at 40 Gb/s channel rate. The impact of the duty cycle of the carrier pulses on the accuracy of the BER estimates through the different models has also been studied.

Comparative analysis of BER estimation methods in numerical simulation of 40-Gb/s RZ-DPSK transmission with in-line SOAs

Applying direct error counting, we compare the accuracy and evaluate the validity of different available numerical approaches to the estimation of the bit-error rate (BER) in 40-Gb/s return-to-zero differential phase-shift-keying transmission. As a particular example, we consider a system with in-line semiconductor optical amplifiers. We demonstrate that none of the existing models has an absolute superiority over the others. We also reveal the impact of the duty cycle on the accuracy of the BER estimates through the differently introduced Q-factors.

Comparison of BER estimation methods in numerical simulation of 40 Gbit/s RZ-DPSK transmission

This study analyzes the validity of different Q-factor models in the BER estimation in RZ-DPSK transmission at 40 Gb/s channel rate. The impact of the duty cycle of the carrier pulses on the accuracy of the BER estimates through the different models has also been studied.

Comparative analysis of BER estimation methods in numerical simulation of 40-Gb/s RZ-DPSK transmission with in-line SOAs

Applying direct error counting, we compare the accuracy and evaluate the validity of different available numerical approaches to the estimation of the bit-error rate (BER) in 40-Gb/s return-to-zero differential phase-shift-keying transmission. As a particular example, we consider a system with in-line semiconductor optical amplifiers. We demonstrate that none of the existing models has an absolute superiority over the others. We also reveal the impact of the duty cycle on the accuracy of the BER estimates through the differently introduced Q-factors. © 2007 IEEE.

Numerical simulation of corneal transport processes

This paper presents a numerical study on the transport of ions and ionic solution in human corneas and the corresponding influences on corneal hydration. The transport equations for each ionic species and ionic solution within the corneal stroma are derived based on the transport processes developed for electrolytic solutions, whereas the transport across epithelial and endothelial membranes is modelled by using phenomenological equations derived from the thermodynamics of irreversible processes. Numerical examples are provided for both human and rabbit corneas, from which some important features are highlighted.

Numerical simulation of mass transfer during the osmotic dehydration of biological tissues

In this paper a mathematical model based on mass transfer in plant tissues is developed. The model takes into account the diffusion and convection of each constituent within the tissue. The driving force for the convection is assumed to be the gradient of hydrostatic pressure. The mass balance equation for the transport of each constituent is established separately for intracellular and extracellular volumes but taking into account the mass exchange across the cell membrane between the intracellular and extracellular volumes. The mass transfer results in not only the change of intracellular and extracellular volumes but also the shrinkage of whole tissue. The model allows us to quantitatively simulate the time evolution of intracellular and extracellular volumes, which was observed in histological sections under the microscope. © 2005 Elsevier B.V. All rights reserved.

Experiences on dynamic simulation software in chemical engineering education

Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics: basic chemical engineering, operability and safety analysis and process control. User experiences from both teachers and students are presented. The benefits of dynamic simulation as an additional teaching tool are discussed and summarized. The experiences confirm that commercial dynamic simulators provide realistic training and can be successfully integrated into undergraduate and graduate teaching, laboratory courses and research. © 2012 The Institution of Chemical Engineers.

Implementing an agent-based model with a spatial visual display in discrete-event simulation software

There has been an increasing interest in the use of agent-based simulation and some discussion of the relative merits of this approach as compared to discrete-event simulation. There are differing views on whether an agent-based simulation offers capabilities that discrete-event cannot provide or whether all agent-based applications can at least in theory be undertaken using a discrete-event approach. This paper presents a simple agent-based NetLogo model and corresponding discrete-event versions implemented in the widely used ARENA software. The two versions of the discrete-event model presented use a traditional process flow approach normally adopted in discrete-event simulation software and also an agent-based approach to the model build. In addition a real-time spatial visual display facility is provided using a spreadsheet platform controlled by VBA code embedded within the ARENA model. Initial findings from this investigation are that discrete-event simulation can indeed be used to implement agent-based models and with suitable integration elements such as VBA provide the spatial displays associated with agent-based software.

Numerical simulation for dynamic positioning in pack ice

This thesis investigates the numerical modelling of Dynamic Position (DP) in pack ice. A two-dimensional numerical model for ship-ice interaction was developed using the Discrete Element Method (DEM). A viscous-elastic ice rheology was adopted to model the dynamic behaviour of the ice floes. Both the ship-ice and the ice-ice contacts were considered in the interaction force. The environment forces and the hydrodynamic forces were calculated by empirical formulas. After the current position and external forces were calculated, a Proportional-Integral-Derivative (PID) control and thrust allocation algorithms were applied on the vessel to control its motion and heading. The numerical model was coded in Fortran 90 and validated by comparing computation results to published data. Validation work was first carried out for the ship-ice interaction calculation, and former researchers’ simulation and model test results were used for the comparison. With confidence in the interaction model, case studies were conducted to predict the DP capability of a sample Arctic DP vessel.