Increasing the use of simulation in business

The nature of Discrete-Event Simulation (DES) and the use of DES in organisations is changing. Two important developments are the use of Visual Interactive Modelling systems and the use of DES in Business Process Management (BPM) projects. Survey research is presented that shows that despite these developments usage of DES remains relatively low due to a lack of knowledge of the benefits of the technique. This paper considers two factors that could lead to a greater achievement and appreciation of the full benefit of DES and thus lead to greater usage. Firstly in relation to using DES to investigate social systems, both in the process of undertaking a simulation project and in the interpretation of the findings a 'soft' approach may generate more knowledge from the DES intervention and thus increase its benefit to businesses. Secondly in order to assess the full range of outcomes of DES the technique could be considered from the perspective of an information processing tool within the organisation. This will allow outcomes to be considered under the three modes of organisational information use of sense making, knowledge creating and decision making which relate to the theoretical areas of knowledge management, organisational learning and decision making respectively. The association of DES with these popular techniques could further increase its usage in business.

Simultaneous biochemical reaction and separation in a continuous rotating annular chromatograph

The aim of this work has been to investigate the behaviour of a continuous rotating annular chromatograph (CRAC) under a combined biochemical reaction and separation duty. Two biochemical reactions have been employed, namely the inversion of sucrose to glucose and fructose in the presence of the enzyme invertase and the saccharification of liquefied starch to maltose and dextrin using the enzyme maltogenase. Simultaneous biochemical reaction and separation has been successfully carried out for the first time in a CRAC by inverting sucrose to fructose and glucose using the enzyme invertase and collecting continuously pure fractions of glucose and fructose from the base of the column. The CRAC was made of two concentric cylinders which form an annulus 140 cm long by 1.2 cm wide, giving an annular space of 14.5 dm3. The ion exchange resin used was an industrial grade calcium form Dowex 50W-X4 with a mean diameter of 150 microns. The mobile phase used was deionised and dearated water and contained the appropriate enzyme. The annular column was slowly rotated at speeds of up to 240°h-1 while the sucrose substrate was fed continuously through a stationary feed pipe to the top of the resin bed. A systematic investigation of the factors affecting the performance of the CRAC under simultaneous biochemical reaction and separation conditions was carried out by employing a factorial experimental procedure. The main factors affecting the performance of the system were found to be the feed rate, feed concentrations and eluent rate. Results from the experiments indicated that complete conversion could be achieved for feed concentrations of up to 50% w/v sucrose and at feed throughputs of up to 17.2 kg sucrose per m3 resin/h. The second enzymic reaction, namely the saccharification of liquefied starch to maltose employing the enzyme maltogenase has also been successfully carried out on a CRAC. Results from the experiments using soluble potato starch showed that conversions of up to 79% were obtained for a feed concentration of 15.5% w/v at a feed flowrate of 400 cm3/h. The product maltose obtained was over 95% pure. Mathematical modelling and computer simulation of the sucrose inversion system has been carried out. A finite difference method was used to solve the partial differential equations and the simulation results showed good agreement with the experimental results obtained.

Bioreaction and separation in batch chromatographic columns

The objective of this work has been to study the behaviour and performance of a batch chromatographic column under simultaneous bioreaction and separation conditions for several carbohydrate feedstocks. Four bioreactions were chosen, namely the hydrolysis of sucrose to glucose and fructose using the enzyme invertase, the hydrolysis of inulin to fructose and glucose using inulinase, the hydrolysis of lactose to glucose and galactose using lactase and the isomerization of glucose to fructose using glucose isomerase. The chromatographic columns employed were jacketed glass columns ranging from 1 m to 2 m long and the internal diameter ranging from 0.97 cm to 1.97 cm. The stationary phase used was a cation exchange resin (PUROLITE PCR-833) in the Ca2+ form for the hydrolysis and the Mg2+ form for the isomerization reactions. The mobile phase used was a diluted enzyme solution which was continuously pumped through the chromatographic bed. The substrate was injected at the top of the bed as a pulse. The effect of the parameters pulse size, the amount of substrate solution introduced into the system corresponding to a percentage of the total empty column volume (% TECV), pulse concentration, eluent flowrate and the enzyme activity of the eluent were investigated. For the system sucrose-invertase complete conversions of substrate were achieved for pulse sizes and pulse concentrations of up to 20% TECV and 60% w/v, respectively. Products with purity above 90% were obtained. The enzyme consumption was 45% of the amount theoretically required to produce the same amount of product as in a conventional batch reactor. A value of 27 kg sucrose/m3 resin/h for the throughput of the system was achieved. The systematic investigation of the factors affecting the performance of the batch chromatographic bioreactor-separator was carried out by employing a factorial experimental procedure. The main factors affecting the performance of the system were the flowrate and enzyme activity. For the system inulin-inulinase total conversions were also obtained for pulses sizes of up to 20 % TECV and a pulse concentration of 10 % w/v. Fructose rich fractions with 100 % purity and representing up to 99.4 % of the total fructose generated were obtained with an enzyme consumption of 32 % of the amount theoretically required to produce the same amount of product in a conventional batch reactor. The hydrolysis of lactose by lactase was studied in the glass columns and also in an SCCR-S unit adapted for batch operation, in co-operation with Dr. Shieh, a fellow researcher in the Chemical Engineering and Applied Chemistry Department at Aston University. By operating at up to 30 % w/v lactose feed concentrations complete conversions were obtained and the purities of the products generated were above 90%. An enzyme consumption of 48 % of the amount theoretically required to produce the same amount of product in a conventional batch reactor was achieved. On working with the system glucose-glucose isomerase, which is a reversible reaction, the separation obtained with the stationary phase conditioned in the magnesium form was very poor although the conversion obtained was compatible with those for conventional batch reactors. By working with a mixed pulse of enzyme and substrate, up to 82.5 % of the fructose generated with a purity of 100 % was obtained. The mathematical modelling and computer simulation of the batch chromatographic bioreaction-separation has been performed on a personal computer. A finite difference method was used to solve the partial differential equations and the simulation results showed good agreement with the experimental results.

A simulation of an ERP implementation with informal processes

This paper presents a discrete event simulation study to examine tenancy service performance in a shopping centre. The study aims to provide an understanding of how informal management mechanisms could enhance existing ERP systems. The research shows the potential benefits of combining the traditional strengths of ERP in providing better performance in terms of efficiency with the ability to react with flexibility to customer's requests. © 2012 SIMULATION COUNCILS, INC.

A simulation study of the shift system at a UK police communications centre

The UK Police Force is required to operate communications centres under increased funding constraints. Staff represent the main cost in operating the facility and the key issue for the efficient deployment of staff, in this case call handler staff, is to try to ensure sufficient staff are available to make a timely response to customer calls when the timing of individual calls is difficult to predict. A discrete-event simulation study is presented of an investigation of a new shift pattern for call handler staff that aims to improve operational efficiency. The communications centre can be considered a specialised case of a call centre but an important issue for Police Force management is the particularly stressful nature of the work staff are involved with when responding to emergency calls. Thus decisions regarding changes to the shift system were made in the context of both attempting to improve efficiency by matching staff supply with customer demand, but also ensuring a reasonable workload pattern for staff over time.

Molecular dynamics simulation of methane in sodium montmorillonite clay hydrates at elevated pressures and temperatures

Computer simulation has been used to study the structure and dynamics of methane in hydrated sodium montmorillonite clays under conditions encountered in sedimentary basins. Systems containing approximately one, two, three and four molecular layers of water have followed gradients of 150 bar km-1 and 30Kkm-1, to a maximum burial depth of 6 km (900 bar and 460 K). Methane is coordinated to approximately 19 oxygen atoms, of which typically 6 are provided by the clay surface. Only in the three- and four-layer hydrates is methane able to leave the clay surface. Diffusion depends strongly on the porosity (water content) and burial depth: self-diffusion coefficients are in the range 0.12 × 10-9m2s-1 for water and 0.04 × 10−9m2s−1 < D < 8.64 × 10−9m2s−1 for methane. Bearing in mind that porosity decreases with burial depth, it is estimated that maximum diffusion occurs at around 3 km. This is in good agreement with the known location of methane reservoirs in sedimentary basins.

Mathematical Modeling and Simulation of Radial Temperature Profile of Strontium Bromide Lasers

For metal and metal halide vapor lasers excited by high frequency pulsed discharge, the thermal effect mainly caused by the radial temperature distribution is of considerable importance for stable laser operation and improvement of laser output characteristics. A short survey of the obtained analytical and numerical-analytical mathematical models of the temperature profile in a high-powered He-SrBr2 laser is presented. The models are described by the steady-state heat conduction equation with mixed type nonlinear boundary conditions for the arbitrary form of the volume power density. A complete model of radial heat flow between the two tubes is established for precise calculating the inner wall temperature. The models are applied for simulating temperature profiles for newly designed laser. The author’s software prototype LasSim is used for carrying out the mathematical models and simulations.

Bioactive sol-gel glasses at the atomic scale:the complementary use of advanced probe and computer modeling methods

Sol-gel-synthesized bioactive glasses may be formed via a hydrolysis condensation reaction, silica being introduced in the form of tetraethyl orthosilicate (TEOS), and calcium is typically added in the form of calcium nitrate. The synthesis reaction proceeds in an aqueous environment; the resultant gel is dried, before stabilization by heat treatment. These materials, being amorphous, are complex at the level of their atomic-scale structure, but their bulk properties may only be properly understood on the basis of that structural insight. Thus, a full understanding of their structure-property relationship may only be achieved through the application of a coherent suite of leading-edge experimental probes, coupled with the cogent use of advanced computer simulation methods. Using as an exemplar a calcia-silica sol-gel glass of the kind developed by Larry Hench, in the memory of whom this paper is dedicated, we illustrate the successful use of high-energy X-ray and neutron scattering (diffraction) methods, magic-angle spinning solid-state NMR, and molecular dynamics simulation as components to a powerful methodology for the study of amorphous materials.

A Multi-Agent Simulation of Retail Management Practices

We apply Agent-Based Modeling and Simulation (ABMS) to investigate a set of problems in a retail context. Specifically, we are working to understand the relationship between human resource management practices and retail productivity. Despite the fact we are working within a relatively novel and complex domain, it is clear that intelligent agents do offer potential for developing organizational capabilities in the future. Our multi-disciplinary research team has worked with a UK department store to collect data and capture perceptions about operations from actors within departments. Based on this case study work, we have built a simulator that we present in this paper. We then use the simulator to gather empirical evidence regarding two specific management practices: empowerment and employee development.

Comparing simulation output accuracy of discrete event and agent based models: a quantitative approach

In our research we investigate the output accuracy of discrete event simulation models and agent based simulation models when studying human centric complex systems. In this paper we focus on human reactive behaviour as it is possible in both modelling approaches to implement human reactive behaviour in the model by using standard methods. As a case study we have chosen the retail sector, and here in particular the operations of the fitting room in the women wear department of a large UK department store. In our case study we looked at ways of determining the efficiency of implementing new management policies for the fitting room operation through modelling the reactive behaviour of staff and customers of the department. First, we have carried out a validation experiment in which we compared the results from our models to the performance of the real system. This experiment also allowed us to establish differences in output accuracy between the two modelling methods. In a second step a multi-scenario experiment was carried out to study the behaviour of the models when they are used for the purpose of operational improvement. Overall we have found that for our case study example both, discrete event simulation and agent based simulation have the same potential to support the investigation into the efficiency of implementing new management policies.

MINING AND VERIFICATION OF TEMPORAL EVENTS WITH APPLICATIONS IN COMPUTER MICRO-ARCHITECTURE RESEARCH

Computer simulation programs are essential tools for scientists and engineers to understand a particular system of interest. As expected, the complexity of the software increases with the depth of the model used. In addition to the exigent demands of software engineering, verification of simulation programs is especially challenging because the models represented are complex and ridden with unknowns that will be discovered by developers in an iterative process. To manage such complexity, advanced verification techniques for continually matching the intended model to the implemented model are necessary. Therefore, the main goal of this research work is to design a useful verification and validation framework that is able to identify model representation errors and is applicable to generic simulators. The framework that was developed and implemented consists of two parts. The first part is First-Order Logic Constraint Specification Language (FOLCSL) that enables users to specify the invariants of a model under consideration. From the first-order logic specification, the FOLCSL translator automatically synthesizes a verification program that reads the event trace generated by a simulator and signals whether all invariants are respected. The second part consists of mining the temporal flow of events using a newly developed representation called State Flow Temporal Analysis Graph (SFTAG). While the first part seeks an assurance of implementation correctness by checking that the model invariants hold, the second part derives an extended model of the implementation and hence enables a deeper understanding of what was implemented. The main application studied in this work is the validation of the timing behavior of micro-architecture simulators. The study includes SFTAGs generated for a wide set of benchmark programs and their analysis using several artificial intelligence algorithms. This work improves the computer architecture research and verification processes as shown by the case studies and experiments that have been conducted.

Simulation of photoinduced processes in organic chromophores: mapping photochemically relevant states for accurate dynamics

The simulation of ultrafast photoinduced processes is a fundamental step towards the understanding of the underlying molecular mechanism and interpretation/prediction of experimental data. Performing a computer simulation of a complex photoinduced process is only possible introducing some approximations but, in order to obtain reliable results, the need to reduce the complexity must balance with the accuracy of the model, which should include all the relevant degrees of freedom and a quantitatively correct description of the electronic states involved in the process. This work presents new computational protocols and strategies for the parameterisation of accurate models for photochemical/photophysical processes based on state-of-the-art multiconfigurational wavefunction-based methods. The required ingredients for a dynamics simulation include potential energy surfaces (PESs) as well as electronic state couplings, which must be mapped across the wide range of geometries visited during the wavepacket/trajectory propagation. The developed procedures allow to obtain solid and extended databases reducing as much as possible the computational cost, thanks to, e.g., specific tuning of the level of theory for different PES regions and/or direct calculation of only the needed components of vectorial quantities (like gradients or nonadiabatic couplings). The presented approaches were applied to three case studies (azobenzene, pyrene, visual rhodopsin), all requiring an accurate parameterisation but for different reasons. The resulting models and simulations allowed to elucidate the mechanism and time scale of the internal conversion, reproducing or even predicting new transient experiments. The general applicability of the developed protocols to systems with different peculiarities and the possibility to parameterise different types of dynamics on an equal footing (classical vs purely quantum) prove that the developed procedures are flexible enough to be tailored for each specific system, and pave the way for exact quantum dynamics with multiple degrees of freedom.