Accident simulation in a chemical process facility at the Savannah River Site

International Nuclear Information System (INIS)

Hope, E.P.

1993-01-01

The US Department of Energy requires Westinghouse Savannah River Company to safely operate the chemical separations facilities at the Savannah River Site (SRS). As part of the safety analysis program, simulation of a proposed frame waste recovery (FWR) system is needed to determine the possible accident consequences that may affect public safety. This paper details the simulation process for the proposed frame waste recovery process and describes the analytical tools used in order to make estimates of accident consequences. Since the process in question has been operated, historical data and statistics about its operation are available. Software tools have been developed to allow analysis of the frame waste recovery system, including the generation of system specific dose conversion factors for a number of unique situations. Accident scenarios involving spilled liquid material are analyzed and account for the specific floor geometry of the facility. Confinement and filtration systems are considered. Analysis of source terms is a limiting factor which affects the entire evaluation process. In the past, facility source terms were generally constant with occasional variations from established patterns. As new site missions unfold, significant variations in source terms can be expected. The impact of these variations on the safety analysis is discussed

CHEMSIMUL: A simulator for chemical kinetics

DEFF Research Database (Denmark)

Kirkegaard, P.; Bjergbakke, E.

1999-01-01

CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving theresulting coupled nonlinear ordinary...

Molecular dynamics simulations of solutions at constant chemical potential

Science.gov (United States)

Perego, C.; Salvalaglio, M.; Parrinello, M.

2015-04-01

Molecular dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a grand-canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work, we propose the Constant Chemical Potential Molecular Dynamics (CμMD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the CμMD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions and to extract growth rates and free-energy barriers.

FY13 GLYCOLIC-NITRIC ACID FLOWSHEET DEMONSTRATIONS OF THE DWPF CHEMICAL PROCESS CELL WITH SIMULANTS

Energy Technology Data Exchange (ETDEWEB)

Lambert, D.; Zamecnik, J.; Best, D.

2014-03-13

Savannah River Remediation is evaluating changes to its current Defense Waste Processing Facility flowsheet to replace formic acid with glycolic acid in order to improve processing cycle times and decrease by approximately 100x the production of hydrogen, a potentially flammable gas. Higher throughput is needed in the Chemical Processing Cell since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the safety significant gas chromatographs and the potential for production of flammable quantities of hydrogen, eliminating the use of formic acid is highly desirable. Previous testing at the Savannah River National Laboratory has shown that replacing formic acid with glycolic acid allows the reduction and removal of mercury without significant catalytic hydrogen generation. Five back-to-back Sludge Receipt and Adjustment Tank (SRAT) cycles and four back-to-back Slurry Mix Evaporator (SME) cycles were successful in demonstrating the viability of the nitric/glycolic acid flowsheet. The testing was completed in FY13 to determine the impact of process heels (approximately 25% of the material is left behind after transfers). In addition, back-to-back experiments might identify longer-term processing problems. The testing was designed to be prototypic by including sludge simulant, Actinide Removal Product simulant, nitric acid, glycolic acid, and Strip Effluent simulant containing Next Generation Solvent in the SRAT processing and SRAT product simulant, decontamination frit slurry, and process frit slurry in the SME processing. A heel was produced in the first cycle and each subsequent cycle utilized the remaining heel from the previous cycle. Lower SRAT purges were utilized due to the low hydrogen generation. Design basis addition rates and boilup rates were used so the processing time was shorter than current processing rates.

Hydrogen production from natural gas using an iron-based chemical looping technology: Thermodynamic simulations and process system analysis

International Nuclear Information System (INIS)

Kathe, Mandar V.; Empfield, Abbey; Na, Jing; Blair, Elena; Fan, Liang-Shih

2016-01-01

Highlights: • Design of iron-based chemical looping process using moving bed for H_2 from CH_4. • Auto-thermal operation design using thermodynamic rationale for 90% carbon capture. • Cold gas efficiency: 5% points higher than Steam Methane Reforming baseline case. • Net thermal efficiency: 6% points higher than Steam Methane Reforming baseline case. • Sensitivity analysis: Energy recovery scheme, operating pressure, no carbon capture. - Abstract: Hydrogen (H_2) is a secondary fuel derived from natural gas. Currently, H_2 serves as an important component in refining operations, fertilizer production, and is experiencing increased utilization in the transportation industry as a clean combustion fuel. In recent years, industry and academia have focused on developing technology that reduces carbon emissions. As a result, there has been an increase in the technological developments for producing H_2 from natural gas. These technologies aim to minimize the cost increment associated with clean energy production. The natural gas processing chemical looping technology, developed at The Ohio State University (OSU), employs an iron-based oxygen carrier and a novel gas–solid counter-current moving bed reactor for H_2 production. Specifically, this study examines the theoretical thermodynamic limits for full conversion of natural gas through iron-based oxygen carrier reactions with methane (CH_4), by utilizing simulations generated with ASPEN modeling software. This study initially investigates the reducer and the oxidizer thermodynamic phase diagrams then derives an optimal auto-thermal operating condition for the complete loop simulation. This complete loop simulation is initially normalized for analysis on the basis of one mole of carbon input from natural gas. The H_2 production rate is then scaled to match that of the baseline study, using a full-scale ASPEN simulation for computing cooling loads, water requirements and net parasitic energy consumption. The

Simulation of the styrene production process via catalytic dehydrogenation of ethylbenzene using CHEMCAD® process simulator

Directory of Open Access Journals (Sweden)

Amaury Pérez Sánchez

2017-07-01

Full Text Available Background: Process simulation has been extensively used in recent years to design, evaluate or optimize processes, systems and specific operations of the chemical industry and its related disciplines. Currently, CHEMCAD® constitute one of the most used process simulators because of the great number of chemical and petrochemical processes that can be simulated. Method: The simulation of the production process of styrene via catalytic dehydrogenation of ethyl-benzene is carried out by using the process simulator CHEMCAD® version 5.2.0, in order to determine the composition and mass flow-rate of each process involved in the production, as well as the main operating parameters of the equipment used. Two sensitivity studies were carried out: firstly, the influence of the temperature and pressure values applied at the LLV Separator on the amounts of ethyl-benzene and styrene to be obtained by the intermediate and top currents of this equipment; secondly, the influence of the operating pressure of the Distillation Column No. 1 (benzene-toluene column on the quantity of ethyl-benzene and styrene obtained at the bottom stream. The simulating software MATLAB® version 7.8.0 was used to process the results obtained. Results: Around 9234.436 kg/h of styrene is obtained in the last distillation column with 99.6% purity. Additionally, it was found that the water is the main impurity found on this stream, which represents 0.35% of the weight. Conclusions: The LLV Separator must operate at a low temperature (5 – 10 ºC and at a relatively high pressure (10 bar, whereas the Distillation Column No. 1 must work at a pressure near atmospheric (1.0 bar, or preferably under vacuum conditions in order to obtain the highest yields of styrene and ethyl-benzene.

Chemical Transformation Simulator

Science.gov (United States)

The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental sy...

Emergency Evacuation of Hazardous Chemical Accidents Based on Diffusion Simulation

Directory of Open Access Journals (Sweden)

Jiang-Hua Zhang

2017-01-01

Full Text Available The recent rapid development of information technology, such as sensing technology, communications technology, and database, allows us to use simulation experiments for analyzing serious accidents caused by hazardous chemicals. Due to the toxicity and diffusion of hazardous chemicals, these accidents often lead to not only severe consequences and economic losses, but also traffic jams at the same time. Emergency evacuation after hazardous chemical accidents is an effective means to reduce the loss of life and property and to smoothly resume the transport network as soon as possible. This paper considers the dynamic changes of the hazardous chemicals’ concentration after their leakage and simulates the diffusion process. Based on the characteristics of emergency evacuation of hazardous chemical accidents, we build a mixed-integer programming model and design a heuristic algorithm using network optimization and diffusion simulation (hereafter NODS. We then verify the validity and feasibility of the algorithm using Jinan, China, as a computational example. In the end, we compare the results from different scenarios to explore the key factors affecting the effectiveness of the evacuation process.

On microscopic simulations of systems with model chemical reactions

International Nuclear Information System (INIS)

Gorecki, J.; Gorecka, J.N.

1998-01-01

Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange

International Nuclear Information System (INIS)

Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

2000-01-01

The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants

Using cheminformatics to find simulants for chemical warfare agents

Energy Technology Data Exchange (ETDEWEB)

Lavoie, J.; Srinivasan, Sree [Molecular Sciences and Engineering Team, U.S. Army Natick Soldier Research, Development and Engineering Center, 15 Kansas Street, Natick, MA 01760 (United States); Nagarajan, R., E-mail: Ramanathan.Nagarajan@us.army.mil [Molecular Sciences and Engineering Team, U.S. Army Natick Soldier Research, Development and Engineering Center, 15 Kansas Street, Natick, MA 01760 (United States)

2011-10-30

Highlights: {yields} Summary of chemical warfare agent (CWA) simulants in current use. {yields} Application of method of molecular similarity to CWA and simulants. {yields} Quantitative metric for CWA-simulant similarity. {yields} Rank ordering of simulants in current use. {yields} Potential of method to identify simulants for emerging agents. - Abstract: Direct experimentation with chemical warfare agents (CWA) to study important problems such as their permeation across protective barrier materials, decontamination of equipment and facilities, or the environmental transport and fate of CWAs is not feasible because of the obvious toxicity of the CWAs and associated restrictions on their laboratory use. The common practice is to use 'simulants,' namely, analogous chemicals that closely resemble the CWAs but are less toxic, with the expectation that the results attained for simulants can be correlated to how the CWAs would perform. Simulants have been traditionally chosen by experts, by means of intuition, using similarity in one or more physical properties (such as vapor pressure or aqueous solubility) or in the molecular structural features (such as functional groups) between the stimulant and the CWA. This work is designed to automate the simulant identification process backed by quantitative metrics, by means of chemical similarity search software routinely used in pharmaceutical drug discovery. The question addressed here is: By the metrics of such software, how similar are traditional simulants to CWAs? That is, what is the numerical 'distance' between each CWA and its customary simulants in the quantitative space of molecular descriptors? The answers show promise for finding close but less toxic simulants for the ever-increasing numbers of CWAs objectively and fast.

Using cheminformatics to find simulants for chemical warfare agents

International Nuclear Information System (INIS)

Lavoie, J.; Srinivasan, Sree; Nagarajan, R.

2011-01-01

Highlights: → Summary of chemical warfare agent (CWA) simulants in current use. → Application of method of molecular similarity to CWA and simulants. → Quantitative metric for CWA-simulant similarity. → Rank ordering of simulants in current use. → Potential of method to identify simulants for emerging agents. - Abstract: Direct experimentation with chemical warfare agents (CWA) to study important problems such as their permeation across protective barrier materials, decontamination of equipment and facilities, or the environmental transport and fate of CWAs is not feasible because of the obvious toxicity of the CWAs and associated restrictions on their laboratory use. The common practice is to use 'simulants,' namely, analogous chemicals that closely resemble the CWAs but are less toxic, with the expectation that the results attained for simulants can be correlated to how the CWAs would perform. Simulants have been traditionally chosen by experts, by means of intuition, using similarity in one or more physical properties (such as vapor pressure or aqueous solubility) or in the molecular structural features (such as functional groups) between the stimulant and the CWA. This work is designed to automate the simulant identification process backed by quantitative metrics, by means of chemical similarity search software routinely used in pharmaceutical drug discovery. The question addressed here is: By the metrics of such software, how similar are traditional simulants to CWAs? That is, what is the numerical 'distance' between each CWA and its customary simulants in the quantitative space of molecular descriptors? The answers show promise for finding close but less toxic simulants for the ever-increasing numbers of CWAs objectively and fast.

Chemical pre-processing of cluster galaxies over the past 10 billion years in the IllustrisTNG simulations

Science.gov (United States)

Gupta, Anshu; Yuan, Tiantian; Torrey, Paul; Vogelsberger, Mark; Martizzi, Davide; Tran, Kim-Vy H.; Kewley, Lisa J.; Marinacci, Federico; Nelson, Dylan; Pillepich, Annalisa; Hernquist, Lars; Genel, Shy; Springel, Volker

2018-06-01

We use the IllustrisTNG simulations to investigate the evolution of the mass-metallicity relation (MZR) for star-forming cluster galaxies as a function of the formation history of their cluster host. The simulations predict an enhancement in the gas-phase metallicities of star-forming cluster galaxies (109 cluster galaxies appears prior to their infall into the central cluster potential, indicating for the first time a systematic `chemical pre-processing' signature for infalling cluster galaxies. Namely, galaxies that will fall into a cluster by z = 0 show a ˜0.05 dex enhancement in the MZR compared to field galaxies at z ≤ 0.5. Based on the inflow rate of gas into cluster galaxies and its metallicity, we identify that the accretion of pre-enriched gas is the key driver of the chemical evolution of such galaxies, particularly in the stellar mass range (109 clusters. Our results motivate future observations looking for pre-enrichment signatures in dense environments.

Emissions model of waste treatment operations at the Idaho Chemical Processing Plant

International Nuclear Information System (INIS)

Schindler, R.E.

1995-03-01

An integrated model of the waste treatment systems at the Idaho Chemical Processing Plant (ICPP) was developed using a commercially-available process simulation software (ASPEN Plus) to calculate atmospheric emissions of hazardous chemicals for use in an application for an environmental permit to operate (PTO). The processes covered by the model are the Process Equipment Waste evaporator, High Level Liquid Waste evaporator, New Waste Calcining Facility and Liquid Effluent Treatment and Disposal facility. The processes are described along with the model and its assumptions. The model calculates emissions of NO x , CO, volatile acids, hazardous metals, and organic chemicals. Some calculated relative emissions are summarized and insights on building simulations are discussed

Reprocessing process simulation network; PRONET

International Nuclear Information System (INIS)

Mitsui, T.; Takada, H.; Kamishima, N.; Tsukamoto, T.; Harada, N.; Fujita, N.; Gonda, K.

1991-01-01

The effectiveness of simulation technology and its wide application to nuclear fuel reprocessing plants has been recognized recently. The principal aim of applying simulation is to predict the process behavior accurately based on the quantitative relations among substances in physical and chemical phenomena. Mitsubishi Heavy Industries Ltd. has engaged positively in the development and the application study of this technology. All the software products of its recent activities were summarized in the integrated form named 'PRONET'. The PRONET is classified into two independent software groups from the viewpoint of computer system. One is off-line Process Simulation Group, and the other is Dynamic Real-time Simulator Group. The former is called 'PRONET System', and the latter is called 'PRONET Simulator'. These have several subsystems with the prefix 'MR' meaning Mitsubishi Reprocessing Plant. Each MR subsystem is explained in this report. The technical background, the objective of the PRONET, the system and the function of the PRONET, and the future application to an on-line real-time simulator and the development of MR EXPERT are described. (K.I.)

Defense Waste Processing Facility Nitric- Glycolic Flowsheet Chemical Process Cell Chemistry: Part 2

Energy Technology Data Exchange (ETDEWEB)

Zamecnik, J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2017-06-06

The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by Savannah River National Laboratory (SRNL) from 2011 to 2016. The goal of this work was to develop empirical correlation models to predict these values from measureable variables from the chemical process so that these quantities could be predicted a-priori from the sludge or simulant composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the work on these correlations based on the aforementioned data. Previous work on these correlations was documented in a technical report covering data from 2011-2015. This current report supersedes this previous report. Further refinement of the models as additional data are collected is recommended.

Coupling Computer-Aided Process Simulation and ...

Science.gov (United States)

A methodology is described for developing a gate-to-gate life cycle inventory (LCI) of a chemical manufacturing process to support the application of life cycle assessment in the design and regulation of sustainable chemicals. The inventories were derived by first applying process design and simulation of develop a process flow diagram describing the energy and basic material flows of the system. Additional techniques developed by the U.S. Environmental Protection Agency for estimating uncontrolled emissions from chemical processing equipment were then applied to obtain a detailed emission profile for the process. Finally, land use for the process was estimated using a simple sizing model. The methodology was applied to a case study of acetic acid production based on the Cativa tm process. The results reveal improvements in the qualitative LCI for acetic acid production compared to commonly used databases and top-down methodologies. The modeling techniques improve the quantitative LCI results for inputs and uncontrolled emissions. With provisions for applying appropriate emission controls, the proposed method can provide an estimate of the LCI that can be used for subsequent life cycle assessments. As part of its mission, the Agency is tasked with overseeing the use of chemicals in commerce. This can include consideration of a chemical's potential impact on health and safety, resource conservation, clean air and climate change, clean water, and sustainable

Process/Engineering Co-Simulation of Oxy-Combustion and Chemical Looping Combustion

Energy Technology Data Exchange (ETDEWEB)

Sloan, David [Alstom Power Inc., Windsor, CT (United States)

2013-03-01

Over the past several years, the DOE has sponsored various funded programs, collectively referred to as Advanced Process Engineering Co-Simulator (APECS) programs, which have targeted the development of a steady-state simulator for advanced power plants. The simulator allows the DOE and its contractors to systematically evaluate various power plant concepts, either for preliminary conceptual design or detailed final design.

OpenGeoSys: An open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical (THM/C) processes in porous media

DEFF Research Database (Denmark)

Kolditz, O.; Bauer, S.; Bilke, L.

In this paper we describe the OpenGeoSys (OGS) project, which is a scientific open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical processes in porous media. The basic concept is to provide a flexible numerical framework (using primarily the Finite Element Method (FEM...

Computerized simulation of converter process

Energy Technology Data Exchange (ETDEWEB)

Jalkanen, H.; Suomi, M.L.; Wallgren, M. [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy

1996-12-31

Converter process is essentially an oxidising refining process aiming in addition to (1) the primary refining action, decarburisation of high carbon iron melt, also to (2) maximal elimination of impurity elements, especially silicon, phosphorus and sulphur, (3) melting of substantial amounts of scrap using the extra heat released in oxidation reactions and (4) to exact final steel temperature control, optimal for further treatments. `Quantitative modelling of such a complex non-stationary chemical process as oxygen converting necessitates extensive formulation of chemical and thermal evolution of the process in connection with the technological properties of the reactor and the process control measures. A comprehensive converter simulation program like CONSIM-3. 1 and its preceding versions that is based on the theoretical and practical knowledge on the process can be used for (1) educating specialists and smelter personnel, (2) planning of the blowing programs, (3) developing and testing of process control systems and after some elaboration and restructuring (4) it can be integrated to static or dynamic process control systems. (orig.) SULA 2 Research Programme; 10 refs.

Computerized simulation of converter process

Energy Technology Data Exchange (ETDEWEB)

Jalkanen, H; Suomi, M L; Wallgren, M [Helsinki Univ. of Technology, Otaniemi (Finland). Lab. of Metallurgy

1997-12-31

Converter process is essentially an oxidising refining process aiming in addition to (1) the primary refining action, decarburisation of high carbon iron melt, also to (2) maximal elimination of impurity elements, especially silicon, phosphorus and sulphur, (3) melting of substantial amounts of scrap using the extra heat released in oxidation reactions and (4) to exact final steel temperature control, optimal for further treatments. `Quantitative modelling of such a complex non-stationary chemical process as oxygen converting necessitates extensive formulation of chemical and thermal evolution of the process in connection with the technological properties of the reactor and the process control measures. A comprehensive converter simulation program like CONSIM-3. 1 and its preceding versions that is based on the theoretical and practical knowledge on the process can be used for (1) educating specialists and smelter personnel, (2) planning of the blowing programs, (3) developing and testing of process control systems and after some elaboration and restructuring (4) it can be integrated to static or dynamic process control systems. (orig.) SULA 2 Research Programme; 10 refs.

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

International Nuclear Information System (INIS)

Saitoh, Takayuki R.

2017-01-01

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

Energy Technology Data Exchange (ETDEWEB)

Saitoh, Takayuki R., E-mail: saitoh@elsi.jp [Earth-Life Science Institute, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro, Tokyo, 152-8551 (Japan)

2017-02-01

We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

Simulation of the selective oxidation process of semiconductors

International Nuclear Information System (INIS)

Chahoud, M.

2012-01-01

A new approach to simulate the selective oxidation of semiconductors is presented. This approach is based on the so-called b lack box simulation method . This method is usually used to simulate complex processes. The chemical and physical details within the process are not considered. Only the input and output data of the process are relevant for the simulation. A virtual function linking the input and output data has to be found. In the case of selective oxidation the input data are the mask geometry and the oxidation duration whereas the output data are the oxidation thickness distribution. The virtual function is determined as four virtual diffusion processes between the masked und non-masked areas. Each process delivers one part of the oxidation profile. The method is applied successfully on the oxidation system silicon-silicon nitride (Si-Si 3 N 4 ). The fitting parameters are determined through comparison of experimental and simulation results two-dimensionally.(author)

DEVELOPMENT OF AN INSOLUBLE SALT SIMULANT TO SUPPORT ENHANCED CHEMICAL CLEANING TESTS

International Nuclear Information System (INIS)

Eibling, R

2008-01-01

The closure process for high level waste tanks at the Savannah River Site will require dissolution of the crystallized salts that are currently stored in many of the tanks. The insoluble residue from salt dissolution is planned to be removed by an Enhanced Chemical Cleaning (ECC) process. Development of a chemical cleaning process requires an insoluble salt simulant to support evaluation tests of different cleaning methods. The Process Science and Engineering section of SRNL has been asked to develop an insoluble salt simulant for use in testing potential ECC processes (HLE-TTR-2007-017). An insoluble salt simulant has been developed based upon the residues from salt dissolution of saltcake core samples from Tank 28F. The simulant was developed for use in testing SRS waste tank chemical cleaning methods. Based on the results of the simulant development process, the following observations were developed: (1) A composition based on the presence of 10.35 grams oxalate and 4.68 grams carbonate per 100 grams solids produces a sufficiently insoluble solids simulant. (2) Aluminum observed in the solids remaining from actual waste salt dissolution tests is probably precipitated from sodium aluminate due to the low hydroxide content of the saltcake. (3) In-situ generation of aluminum hydroxide (by use of aluminate as the Al source) appears to trap additional salts in the simulant in a manner similar to that expected for actual waste samples. (4) Alternative compositions are possible with higher oxalate levels and lower carbonate levels. (5) The maximum oxalate level is limited by the required Na content of the insoluble solids. (6) Periodic mixing may help to limit crystal growth in this type of salt simulant. (7) Long term storage of an insoluble salt simulant is likely to produce a material that can not be easily removed from the storage container. Production of a relatively fresh simulant is best if pumping the simulant is necessary for testing purposes. The insoluble

Thermo-chemical simulation of a composite offshore vertical axis wind turbine blade

DEFF Research Database (Denmark)

Baran, Ismet; Tutum, Cem Celal; Hattel, Jesper Henri

2012-01-01

In the present study three dimensional steady state thermo-chemical simulation of a pultrusion process is investigated by using the finite element/nodal control volume (FE/NCV) technique. Pultrusion simulation of a composite having a C-shaped cross section is performed as a validation case. The o...

Retrieval process development and enhancements waste simulant compositions and defensibility

International Nuclear Information System (INIS)

Powell, M.R.; Golcar, G.R.; Geeting, J.G.H.

1997-09-01

The purpose of this report is to document the physical waste simulant development efforts of the EM-50 Tanks Focus Area at the Hanford Site. Waste simulants are used in the testing and development of waste treatment and handling processes because performing such tests using actual tank waste is hazardous and prohibitively expensive. This document addresses the simulant development work that supports the testing of waste retrieval processes using simulants that mimic certain key physical properties of the tank waste. Development and testing of chemical simulants are described elsewhere. This work was funded through the EM-50 Tanks Focus Area as part of the Retrieval Process Development and Enhancements (RPD ampersand E) Project at the Pacific Northwest National Laboratory (PNNL). The mission of RPD ampersand E is to understand retrieval processes, including emerging and existing processes, gather performance data on those processes, and relate the data to specific tank problems to provide end users with the requisite technical bases to make retrieval and closure decisions. Physical simulants are prepared using relatively nonhazardous and inexpensive materials rather than the chemicals known to be in tank waste. Consequently, only some of the waste properties are matched by the simulant. Deciding which properties need to be matched and which do not requires a detailed knowledge of the physics of the process to be tested using the simulant. Developing this knowledge requires reviews of available literature, consultation with experts, and parametric tests. Once the relevant properties are identified, waste characterization data are reviewed to establish the target ranges for each property. Simulants are then developed that possess the desired ranges of properties

Using Equation-Free Computation to Accelerate Network-Free Stochastic Simulation of Chemical Kinetics.

Science.gov (United States)

Lin, Yen Ting; Chylek, Lily A; Lemons, Nathan W; Hlavacek, William S

2018-06-21

The chemical kinetics of many complex systems can be concisely represented by reaction rules, which can be used to generate reaction events via a kinetic Monte Carlo method that has been termed network-free simulation. Here, we demonstrate accelerated network-free simulation through a novel approach to equation-free computation. In this process, variables are introduced that approximately capture system state. Derivatives of these variables are estimated using short bursts of exact stochastic simulation and finite differencing. The variables are then projected forward in time via a numerical integration scheme, after which a new exact stochastic simulation is initialized and the whole process repeats. The projection step increases efficiency by bypassing the firing of numerous individual reaction events. As we show, the projected variables may be defined as populations of building blocks of chemical species. The maximal number of connected molecules included in these building blocks determines the degree of approximation. Equation-free acceleration of network-free simulation is found to be both accurate and efficient.

Chapter 3 – VPPD-Lab: The Chemical Product Simulator

DEFF Research Database (Denmark)

Kalakul, Sawitree; Cignitti, Stefano; Zhang, L.

2017-01-01

for computer-aided chemical product design and evaluation, implemented in the software called VPPD-Lab, is presented. In the same way a typical process simulator works, the VPPD-Lab allows users to: (1) analyze chemical-based products by performing virtual experiments (product property and performance......Computer-aided methods and tools for current and future product–process design and development need to manage problems requiring efficient handling of models, data, and knowledge from different sources and at different times and size scales. In this chapter, a systematic model-based framework...... lotion design. Through these case studies, the use of design templates, associated workflows (methods), data flows (software integration), and solution strategies (database and tools) are highlighted....

Hybrid framework for the simulation of stochastic chemical kinetics

International Nuclear Information System (INIS)

Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

2016-01-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

Hybrid framework for the simulation of stochastic chemical kinetics

Science.gov (United States)

Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

2016-12-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the "fast" reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

Hybrid framework for the simulation of stochastic chemical kinetics

Energy Technology Data Exchange (ETDEWEB)

Duncan, Andrew, E-mail: a.duncan@imperial.ac.uk [Department of Mathematics, Imperial College, South Kensington Campus, London, SW7 2AZ (United Kingdom); Erban, Radek, E-mail: erban@maths.ox.ac.uk [Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG (United Kingdom); Zygalakis, Konstantinos, E-mail: k.zygalakis@ed.ac.uk [School of Mathematics, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD (United Kingdom)

2016-12-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

The 3rd colloquium on process simulation. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Jokilaakso, A. [ed.

1996-12-31

The presentations collected in this volume were presented at the 3rd Colloquium on Process Simulation held at Helsinki University of Technology, Espoo, Finland, June 12-14, 1996. In the more developed industrial nations, the processes for producing chemicals, energy, and materials encounter environmental concern and laws which challenge engineers to develop the processes towards more efficient, economical and safe operation. This necessitates more thorough understanding of the processes and phenomena involved. Formerly, the development of the processes was largely based on trial and error, whereas today, the development of computer performance together with the diversification of modelling software enables simulation of the processes. The increased capacity and possibilities for modelling the processes brought by the improved hardware and software, have generated a strong demand for more accurate mathematical descriptions of the processes. Especially, the coupling of computational fluid dynamics and chemical kinetics, combustion, and thermodynamics is of current interest in process oriented technology. This colloquium attempts to give examples of modelling efforts in operation in different universities, research institutes and companies. Furthermore, the aim of this colloquium is to offer an annual opportunity to the researchers to come together and discuss their common problems and the state of their investigations

The 3rd colloquium on process simulation. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Jokilaakso, A [ed.

1997-12-31

The presentations collected in this volume were presented at the 3rd Colloquium on Process Simulation held at Helsinki University of Technology, Espoo, Finland, June 12-14, 1996. In the more developed industrial nations, the processes for producing chemicals, energy, and materials encounter environmental concern and laws which challenge engineers to develop the processes towards more efficient, economical and safe operation. This necessitates more thorough understanding of the processes and phenomena involved. Formerly, the development of the processes was largely based on trial and error, whereas today, the development of computer performance together with the diversification of modelling software enables simulation of the processes. The increased capacity and possibilities for modelling the processes brought by the improved hardware and software, have generated a strong demand for more accurate mathematical descriptions of the processes. Especially, the coupling of computational fluid dynamics and chemical kinetics, combustion, and thermodynamics is of current interest in process oriented technology. This colloquium attempts to give examples of modelling efforts in operation in different universities, research institutes and companies. Furthermore, the aim of this colloquium is to offer an annual opportunity to the researchers to come together and discuss their common problems and the state of their investigations

CHEMSIMUL: A simulator for chemical kinetics

International Nuclear Information System (INIS)

Kirkegaard, P.; Bjergbakke, E.

1999-01-01

CHEMSIMUL is a computer program system for numerical simulation of chemical reaction systems. It can be used for modeling complex kinetics in many contexts, in particular radiolytic processes. It contains a translator module and a module for solving the resulting coupled nonlinear ordinary differential equations. An overview of the program system is given, and its use is illustrated by examples. A number of special features are described, in particular a method for verifying the mass balance. Moreover, the document contains a complete User's Guide for running CHEMSIMUL on a PC or another computer. Finally, the mathematical implementation is discussed. (au)

Computational approach on PEB process in EUV resist: multi-scale simulation

Science.gov (United States)

Kim, Muyoung; Moon, Junghwan; Choi, Joonmyung; Lee, Byunghoon; Jeong, Changyoung; Kim, Heebom; Cho, Maenghyo

2017-03-01

For decades, downsizing has been a key issue for high performance and low cost of semiconductor, and extreme ultraviolet lithography is one of the promising candidates to achieve the goal. As a predominant process in extreme ultraviolet lithography on determining resolution and sensitivity, post exposure bake has been mainly studied by experimental groups, but development of its photoresist is at the breaking point because of the lack of unveiled mechanism during the process. Herein, we provide theoretical approach to investigate underlying mechanism on the post exposure bake process in chemically amplified resist, and it covers three important reactions during the process: acid generation by photo-acid generator dissociation, acid diffusion, and deprotection. Density functional theory calculation (quantum mechanical simulation) was conducted to quantitatively predict activation energy and probability of the chemical reactions, and they were applied to molecular dynamics simulation for constructing reliable computational model. Then, overall chemical reactions were simulated in the molecular dynamics unit cell, and final configuration of the photoresist was used to predict the line edge roughness. The presented multiscale model unifies the phenomena of both quantum and atomic scales during the post exposure bake process, and it will be helpful to understand critical factors affecting the performance of the resulting photoresist and design the next-generation material.

Chemical process hazards analysis

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-02-01

The Office of Worker Health and Safety (EH-5) under the Assistant Secretary for the Environment, Safety and Health of the US Department (DOE) has published two handbooks for use by DOE contractors managing facilities and processes covered by the Occupational Safety and Health Administration (OSHA) Rule for Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119), herein referred to as the PSM Rule. The PSM Rule contains an integrated set of chemical process safety management elements designed to prevent chemical releases that can lead to catastrophic fires, explosions, or toxic exposures. The purpose of the two handbooks, ``Process Safety Management for Highly Hazardous Chemicals`` and ``Chemical Process Hazards Analysis,`` is to facilitate implementation of the provisions of the PSM Rule within the DOE. The purpose of this handbook ``Chemical Process Hazards Analysis,`` is to facilitate, within the DOE, the performance of chemical process hazards analyses (PrHAs) as required under the PSM Rule. It provides basic information for the performance of PrHAs, and should not be considered a complete resource on PrHA methods. Likewise, to determine if a facility is covered by the PSM rule, the reader should refer to the handbook, ``Process Safety Management for Highly Hazardous Chemicals`` (DOE- HDBK-1101-96). Promulgation of the PSM Rule has heightened the awareness of chemical safety management issues within the DOE. This handbook is intended for use by DOE facilities and processes covered by the PSM rule to facilitate contractor implementation of the PrHA element of the PSM Rule. However, contractors whose facilities and processes not covered by the PSM Rule may also use this handbook as a basis for conducting process hazards analyses as part of their good management practices. This handbook explains the minimum requirements for PrHAs outlined in the PSM Rule. Nowhere have requirements been added beyond what is specifically required by the rule.

Used nuclear fuel separations process simulation and testing

International Nuclear Information System (INIS)

Pereira, C.; Krebs, J.F.; Copple, J.M.; Frey, K.E.; Maggos, L.E.; Figueroa, J.; Willit, J.L.; Papadias, D.D.

2013-01-01

Recent efforts in separations process simulation at Argonne have expanded from the traditional focus on solvent extraction flowsheet design in order to capture process dynamics and to simulate other components, processing and systems of a used nuclear fuel reprocessing plant. For example, the Argonne Model for Universal Solvent Extraction (AMUSE) code has been enhanced to make it both more portable and more readily extensible. Moving away from a spreadsheet environment makes the addition of new species and processes simpler for the expert user, which should enable more rapid implementation of chemical models that simulate evolving processes. The dyAMUSE (dynamic AMUSE) version allows the simulation of transient behavior across an extractor. Electrochemical separations have now been modeled using spreadsheet codes that simulate the electrochemical recycle of fast reactor fuel. The user can follow the evolution of the salt, products, and waste compositions in the electro-refiner, cathode processors, and drawdown as a function of fuel batches treated. To further expand capabilities in integrating multiple unit operations, a platform for linking mathematical models representing the different operations that comprise a reprocessing facility was adapted to enable systems-level analysis and optimization of facility functions. (authors)

Used nuclear fuel separations process simulation and testing

Energy Technology Data Exchange (ETDEWEB)

Pereira, C.; Krebs, J.F.; Copple, J.M.; Frey, K.E.; Maggos, L.E.; Figueroa, J.; Willit, J.L.; Papadias, D.D. [Argonne National Laboratory: 9700 South Cass Avenue, Argonne, IL 60439 (United States)

2013-07-01

Recent efforts in separations process simulation at Argonne have expanded from the traditional focus on solvent extraction flowsheet design in order to capture process dynamics and to simulate other components, processing and systems of a used nuclear fuel reprocessing plant. For example, the Argonne Model for Universal Solvent Extraction (AMUSE) code has been enhanced to make it both more portable and more readily extensible. Moving away from a spreadsheet environment makes the addition of new species and processes simpler for the expert user, which should enable more rapid implementation of chemical models that simulate evolving processes. The dyAMUSE (dynamic AMUSE) version allows the simulation of transient behavior across an extractor. Electrochemical separations have now been modeled using spreadsheet codes that simulate the electrochemical recycle of fast reactor fuel. The user can follow the evolution of the salt, products, and waste compositions in the electro-refiner, cathode processors, and drawdown as a function of fuel batches treated. To further expand capabilities in integrating multiple unit operations, a platform for linking mathematical models representing the different operations that comprise a reprocessing facility was adapted to enable systems-level analysis and optimization of facility functions. (authors)

Simulation of anaerobic digestion processes using stochastic algorithm.

Science.gov (United States)

Palanichamy, Jegathambal; Palani, Sundarambal

2014-01-01

The Anaerobic Digestion (AD) processes involve numerous complex biological and chemical reactions occurring simultaneously. Appropriate and efficient models are to be developed for simulation of anaerobic digestion systems. Although several models have been developed, mostly they suffer from lack of knowledge on constants, complexity and weak generalization. The basis of the deterministic approach for modelling the physico and bio-chemical reactions occurring in the AD system is the law of mass action, which gives the simple relationship between the reaction rates and the species concentrations. The assumptions made in the deterministic models are not hold true for the reactions involving chemical species of low concentration. The stochastic behaviour of the physicochemical processes can be modeled at mesoscopic level by application of the stochastic algorithms. In this paper a stochastic algorithm (Gillespie Tau Leap Method) developed in MATLAB was applied to predict the concentration of glucose, acids and methane formation at different time intervals. By this the performance of the digester system can be controlled. The processes given by ADM1 (Anaerobic Digestion Model 1) were taken for verification of the model. The proposed model was verified by comparing the results of Gillespie's algorithms with the deterministic solution for conversion of glucose into methane through degraders. At higher value of 'τ' (timestep), the computational time required for reaching the steady state is more since the number of chosen reactions is less. When the simulation time step is reduced, the results are similar to ODE solver. It was concluded that the stochastic algorithm is a suitable approach for the simulation of complex anaerobic digestion processes. The accuracy of the results depends on the optimum selection of tau value.

Integration of life cycle assessment software with tools for economic and sustainability analyses and process simulation for sustainable process design

DEFF Research Database (Denmark)

Kalakul, Sawitree; Malakul, Pomthong; Siemanond, Kitipat

2014-01-01

The sustainable future of the world challenges engineers to develop chemical process designs that are not only technically and economically feasible but also environmental friendly. Life cycle assessment (LCA) is a tool for identifying and quantifying environmental impacts of the chemical product...... with other process design tools such as sustainable design (SustainPro), economic analysis (ECON) and process simulation. The software framework contains four main tools: Tool-I is for life cycle inventory (LCI) knowledge management that enables easy maintenance and future expansion of the LCI database; Tool...... and/or the process that makes it. It can be used in conjunction with process simulation and economic analysis tools to evaluate the design of any existing and/or new chemical-biochemical process and to propose improvement options in order to arrive at the best design among various alternatives...

Environmental fate and transport of chemical signatures from buried landmines -- Screening model formulation and initial simulations

Energy Technology Data Exchange (ETDEWEB)

Phelan, J.M.; Webb, S.W.

1997-06-01

The fate and transport of chemical signature molecules that emanate from buried landmines is strongly influenced by physical chemical properties and by environmental conditions of the specific chemical compounds. Published data have been evaluated as the input parameters that are used in the simulation of the fate and transport processes. A one-dimensional model developed for screening agricultural pesticides was modified and used to simulate the appearance of a surface flux above a buried landmine, estimate the subsurface total concentration, and show the phase specific concentrations at the ground surface. The physical chemical properties of TNT cause a majority of the mass released to the soil system to be bound to the solid phase soil particles. The majority of the transport occurs in the liquid phase with diffusion and evaporation driven advection of soil water as the primary mechanisms for the flux to the ground surface. The simulations provided herein should only be used for initial conceptual designs of chemical pre-concentration subsystems or complete detection systems. The physical processes modeled required necessary simplifying assumptions to allow for analytical solutions. Emerging numerical simulation tools will soon be available that should provide more realistic estimates that can be used to predict the success of landmine chemical detection surveys based on knowledge of the chemical and soil properties, and environmental conditions where the mines are buried. Additional measurements of the chemical properties in soils are also needed before a fully predictive approach can be confidently applied.

Aerosol simulation including chemical and nuclear reactions

International Nuclear Information System (INIS)

Marwil, E.S.; Lemmon, E.C.

1985-01-01

The numerical simulation of aerosol transport, including the effects of chemical and nuclear reactions presents a challenging dynamic accounting problem. Particles of different sizes agglomerate and settle out due to various mechanisms, such as diffusion, diffusiophoresis, thermophoresis, gravitational settling, turbulent acceleration, and centrifugal acceleration. Particles also change size, due to the condensation and evaporation of materials on the particle. Heterogeneous chemical reactions occur at the interface between a particle and the suspending medium, or a surface and the gas in the aerosol. Homogeneous chemical reactions occur within the aersol suspending medium, within a particle, and on a surface. These reactions may include a phase change. Nuclear reactions occur in all locations. These spontaneous transmutations from one element form to another occur at greatly varying rates and may result in phase or chemical changes which complicate the accounting process. This paper presents an approach for inclusion of these effects on the transport of aerosols. The accounting system is very complex and results in a large set of stiff ordinary differential equations (ODEs). The techniques for numerical solution of these ODEs require special attention to achieve their solution in an efficient and affordable manner. 4 refs

Challenges in simulation of chemical processes in combustion furnaces

Energy Technology Data Exchange (ETDEWEB)

Hupa, M.; Kilpinen, P. [Aabo Akademi, Turku (Finland)

1996-12-31

The presentation gives an introduction to some of the present issues and problems in treating the complex chemical processes in combustion. The focus is in the coupling of the hydrocarbon combustion process with nitrogen oxide formation and destruction chemistry in practical furnaces or flames. Detailed kinetic modelling based on schemes of elementary reactions are shown to be a useful novel tool for identifying and studying the key reaction paths for nitrogen oxide formation and destruction in various systems. The great importance of the interaction between turbulent mixing and combustion chemistry is demonstrated by the sensitivity of both methane oxidation chemistry and fuel nitrogen conversion chemistry to the reactor and mixing pattern chosen for the kinetic calculations. The fluidized bed combustion (FBC) nitrogen chemistry involves several important heterogeneous reactions. Particularly the char in the bed plays an essential role. Recent research has advanced rapidly and the presentation proposes an overall picture of the fuel nitrogen reaction routes in circulating FBC conditions. (author)

Challenges in simulation of chemical processes in combustion furnaces

Energy Technology Data Exchange (ETDEWEB)

Hupa, M; Kilpinen, P [Aabo Akademi, Turku (Finland)

1997-12-31

The presentation gives an introduction to some of the present issues and problems in treating the complex chemical processes in combustion. The focus is in the coupling of the hydrocarbon combustion process with nitrogen oxide formation and destruction chemistry in practical furnaces or flames. Detailed kinetic modelling based on schemes of elementary reactions are shown to be a useful novel tool for identifying and studying the key reaction paths for nitrogen oxide formation and destruction in various systems. The great importance of the interaction between turbulent mixing and combustion chemistry is demonstrated by the sensitivity of both methane oxidation chemistry and fuel nitrogen conversion chemistry to the reactor and mixing pattern chosen for the kinetic calculations. The fluidized bed combustion (FBC) nitrogen chemistry involves several important heterogeneous reactions. Particularly the char in the bed plays an essential role. Recent research has advanced rapidly and the presentation proposes an overall picture of the fuel nitrogen reaction routes in circulating FBC conditions. (author)

Ultrasound in chemical processes

International Nuclear Information System (INIS)

Baig, S.; Farooq, R.; Malik, A.H.

2009-01-01

The use of ultrasound to promote chemical reactions or sono chemistry is a field of chemistry which involves the process of acoustic cavitations i.e. the collapse of microscopic bubbles in liquid. There are two essential components for the application of sono chemistry, a liquid medium and a source of high-energy vibrations. The liquid medium is necessary because sono chemistry is driven by acoustic cavitations that can only occur in liquids. The source of the vibrational energy is the transducer. The chemical effects of ultrasound include the enhancement of reaction rates at ambient temperatures and striking advancements in stoichiometric and catalytic reactions In some cases, ultrasonic irradiation can increase reactivities by nearly million fold. The ultrasound has large number of applications not only in emending old chemical processes but also in developing new synthetic strategies. Ultrasound enhances all chemical and physical processes e.g., crystallization, vitamin synthesis, preparation of catalysts, dissolution of chemicals, organometallic reactions, electrochemical processes, etc. High-power ultrasonics is a new powerful technology that is not only safe and environmentally friendly in its application but is also efficient and economical. It can be applied to existing processes to eliminate the need for chemicals and/or heat application in a variety of industrial processes. (author)

Using Simulation Module, PCLAB, for Steady State Disturbance Sensitivity Analysis in Process Control

Science.gov (United States)

Ali, Emad; Idriss, Arimiyawo

2009-01-01

Recently, chemical engineering education moves towards utilizing simulation soft wares to enhance the learning process especially in the field of process control. These training simulators provide interactive learning through visualization and practicing which will bridge the gap between the theoretical abstraction of textbooks and the…

Polar Processes in a 50-year Simulation of Stratospheric Chemistry and Transport

Science.gov (United States)

Kawa, S.R.; Douglass, A. R.; Patrick, L. C.; Allen, D. R.; Randall, C. E.

2004-01-01

The unique chemical, dynamical, and microphysical processes that occur in the winter polar lower stratosphere are expected to interact strongly with changing climate and trace gas abundances. Significant changes in ozone have been observed and prediction of future ozone and climate interactions depends on modeling these processes successfully. We have conducted an off-line model simulation of the stratosphere for trace gas conditions representative of 1975-2025 using meteorology from the NASA finite-volume general circulation model. The objective of this simulation is to examine the sensitivity of stratospheric ozone and chemical change to varying meteorology and trace gas inputs. This presentation will examine the dependence of ozone and related processes in polar regions on the climatological and trace gas changes in the model. The model past performance is base-lined against available observations, and a future ozone recovery scenario is forecast. Overall the model ozone simulation is quite realistic, but initial analysis of the detailed evolution of some observable processes suggests systematic shortcomings in our description of the polar chemical rates and/or mechanisms. Model sensitivities, strengths, and weaknesses will be discussed with implications for uncertainty and confidence in coupled climate chemistry predictions.

The 4th international colloquium on process simulation. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Jokilaakso, A [Helsinki Univ. of Technology, Otaniemi (Finland). Dept. of Materials Science and Metallurgy

1998-12-31

The papers collected in this volume were presented at the 4th Colloquium on Process Simulation held at Helsinki University of Technology, Espoo, Finland, June 11-13, 1997. In the more developed industrial nations, the processes for producing chemicals, energy, and materials encounter environmental concern and laws which challenge engineers to develop the processes towards more efficient, economical and safe operation. This necessitates more thorough understanding of the processes and phenomena involved. Formerly, the development of the processes was largely based on trial and error, whereas today, the development of computer performance together with the diversification of modelling software enables simulation of the processes. The increased capacity and possibilities for modelling the processes brought by the improved hardware and software, have generated a strong demand for more accurate mathematical descriptions of the processes. Especially, the coupling of computational fluid dynamics and chemical kinetics, combustion, and thermodynamics is of current interest in process oriented technology. This colloquium attempts to give examples of modelling efforts in operation in different universities, research institutes and companies. Furthermore, the aim of this colloquium is to offer an annual opportunity to the researchers to come together and discuss their common problems and the state of their investigations

The 4th international colloquium on process simulation. Proceedings

Energy Technology Data Exchange (ETDEWEB)

Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland). Dept. of Materials Science and Metallurgy

1997-12-31

The papers collected in this volume were presented at the 4th Colloquium on Process Simulation held at Helsinki University of Technology, Espoo, Finland, June 11-13, 1997. In the more developed industrial nations, the processes for producing chemicals, energy, and materials encounter environmental concern and laws which challenge engineers to develop the processes towards more efficient, economical and safe operation. This necessitates more thorough understanding of the processes and phenomena involved. Formerly, the development of the processes was largely based on trial and error, whereas today, the development of computer performance together with the diversification of modelling software enables simulation of the processes. The increased capacity and possibilities for modelling the processes brought by the improved hardware and software, have generated a strong demand for more accurate mathematical descriptions of the processes. Especially, the coupling of computational fluid dynamics and chemical kinetics, combustion, and thermodynamics is of current interest in process oriented technology. This colloquium attempts to give examples of modelling efforts in operation in different universities, research institutes and companies. Furthermore, the aim of this colloquium is to offer an annual opportunity to the researchers to come together and discuss their common problems and the state of their investigations

The Influence of Chemical Composition of Steels on the Numerical Simulation of a Continuesly Cast of Billet

Directory of Open Access Journals (Sweden)

František KAVIČKA

2010-12-01

Full Text Available The chemical composition of steels has significant influence on the actual concasting process, and on the accuracy of its numerical simulation and optimization. The chemical composition of steel affects the thermophysical properties (heat conductivity, specific heat capacity and density in the solid and liquid states often requires more time than the actual numerical calculation of the temperature fields of a continuously cast steel billet. Therefore, an analysis study of these thermophysical properties was conducted. The order of importance within the actual process and the accuracy of simulation were also determined. The order of significance of the chemical composition on thermophysical properties was determined with respect to the metallurgical length. The analysis was performed by means of a so-called calculation experiment, i.e. by means of the original numerical concasting model developed by the authors of this paper. It is convenient to conduct such an analysis in order to facilitate the simulation of each individual case of concasting, thus enhancing the process of optimization.

A constrained approach to multiscale stochastic simulation of chemically reacting systems

KAUST Repository

Cotter, Simon L.

2011-01-01

Stochastic simulation of coupled chemical reactions is often computationally intensive, especially if a chemical system contains reactions occurring on different time scales. In this paper, we introduce a multiscale methodology suitable to address this problem, assuming that the evolution of the slow species in the system is well approximated by a Langevin process. It is based on the conditional stochastic simulation algorithm (CSSA) which samples from the conditional distribution of the suitably defined fast variables, given values for the slow variables. In the constrained multiscale algorithm (CMA) a single realization of the CSSA is then used for each value of the slow variable to approximate the effective drift and diffusion terms, in a similar manner to the constrained mean-force computations in other applications such as molecular dynamics. We then show how using the ensuing Fokker-Planck equation approximation, we can in turn approximate average switching times in stochastic chemical systems. © 2011 American Institute of Physics.

DWPF nitric-glycolic flowsheet chemical process cell chemistry. Part 1

Energy Technology Data Exchange (ETDEWEB)

Zamecnik, J. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2016-02-01

The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by SRNL from 2011 to 2015. The goal of this work was to develop empirical correlations for these variables versus measureable variables from the chemical process so that these quantities could be predicted a-priori from the sludge composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the initial work on these correlations based on the aforementioned data. Further refinement of the models as additional data is collected is recommended.

Development of a Persistent Chemical Agent Simulator System (PCASS)

Science.gov (United States)

Mcginness, W. G.

1983-01-01

The development of a persistent chemical agent simulation system (PCASS) is described. This PCASS is to be used for the military training of troops to simulate actual chemical warfare. The purpose of this system is to facilitate in the determination of chemical contamination and effectiveness of decontamination for training purposes. The fluorescent tracer employed has no daylight activation, but yet is easily removed with a decontaminate solution or water and surfactants. Also employed is a time delayed color developing system. When an individual is subjected to the PCASS and does not decontaminate adequately, red blotches or red coloration will develop as a function of time and temperature. The intent of this is to simulate the delayed chemical reaction of mustard contaminates.

Hierarchical optimal control of large-scale nonlinear chemical processes.

Science.gov (United States)

Ramezani, Mohammad Hossein; Sadati, Nasser

2009-01-01

In this paper, a new approach is presented for optimal control of large-scale chemical processes. In this approach, the chemical process is decomposed into smaller sub-systems at the first level, and a coordinator at the second level, for which a two-level hierarchical control strategy is designed. For this purpose, each sub-system in the first level can be solved separately, by using any conventional optimization algorithm. In the second level, the solutions obtained from the first level are coordinated using a new gradient-type strategy, which is updated by the error of the coordination vector. The proposed algorithm is used to solve the optimal control problem of a complex nonlinear chemical stirred tank reactor (CSTR), where its solution is also compared with the ones obtained using the centralized approach. The simulation results show the efficiency and the capability of the proposed hierarchical approach, in finding the optimal solution, over the centralized method.

Simulation of uranium transport with variable temperature and oxidation potential: The computer program THCC [Thermo-Hydro-Chemical Coupling

International Nuclear Information System (INIS)

Carnahan, C.L.

1986-12-01

A simulator of reactive chemical transport has been constructed with the capabilities of treating variable temperatures and variable oxidation potentials within a single simulation. Homogeneous and heterogeneous chemical reactions are simulated at temperature-dependent equilibrium, and changes of oxidation states of multivalent elements can be simulated during transport. Chemical mass action relations for formation of complexes in the fluid phase are included explicitly within the partial differential equations of transport, and a special algorithm greatly simplifies treatment of reversible precipitation of solid phases. This approach allows direct solution of the complete set of governing equations for concentrations of all aqueous species and solids affected simultaneously by chemical and physical processes. Results of example simulations of transport, along a temperature gradient, of uranium solution species under conditions of varying pH and oxidation potential and with reversible precipitation of uraninite and coffinite are presented. The examples illustrate how inclusion of variable temperature and oxidation potential in numerical simulators can enhance understanding of the chemical mechanisms affecting migration of multivalent waste elements

Model-Based Integrated Process Design and Controller Design of Chemical Processes

DEFF Research Database (Denmark)

Abd Hamid, Mohd Kamaruddin Bin

that is typically formulated as a mathematical programming (optimization with constraints) problem is solved by the so-called reverse approach by decomposing it into four sequential hierarchical sub-problems: (i) pre-analysis, (ii) design analysis, (iii) controller design analysis, and (iv) final selection......This thesis describes the development and application of a new systematic modelbased methodology for performing integrated process design and controller design (IPDC) of chemical processes. The new methodology is simple to apply, easy to visualize and efficient to solve. Here, the IPDC problem...... are ordered according to the defined performance criteria (objective function). The final selected design is then verified through rigorous simulation. In the pre-analysis sub-problem, the concepts of attainable region and driving force are used to locate the optimal process-controller design solution...

Experimental validation of thermo-chemical algorithm for a simulation of pultrusion processes

Science.gov (United States)

Barkanov, E.; Akishin, P.; Miazza, N. L.; Galvez, S.; Pantelelis, N.

2018-04-01

To provide better understanding of the pultrusion processes without or with temperature control and to support the pultrusion tooling design, an algorithm based on the mixed time integration scheme and nodal control volumes method has been developed. At present study its experimental validation is carried out by the developed cure sensors measuring the electrical resistivity and temperature on the profile surface. By this verification process the set of initial data used for a simulation of the pultrusion process with rod profile has been successfully corrected and finally defined.

A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations

Directory of Open Access Journals (Sweden)

Khadka Prashant

2008-10-01

Full Text Available Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyber infrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. In this paper, we report new developments of the cyber infrastructure for the improvement of its quality of service by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations for execution, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with even reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyber infrastructure automatically converts, upon the selection of the user, some simulation results into an animation file that can be viewed on usual web browsers without requiring installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding simulation details of the chemical dynamics. By combining computing resources at locations under different administrative controls, this cyber infrastructure constitutes a grid environment providing physically and administratively distributed functionalities through a single easy-to-use online portal

Modeling and simulation of plasma materials processing devices

International Nuclear Information System (INIS)

Graves, D.B.

1996-01-01

Plasma processing has emerged as a central technology in the manufacture of integrated circuits (ICs) and related industries. These plasmas are weakly to partially ionized gases, typically operated at a few to several hundred mTorr gas pressure, with neutral temperatures ranging from room temperature to 500 degrees K. Electron mean energies are typically a few eV and ion energies in the bulk plasma are about 0.05-0.5 eV. Positive ions axe accelerated in the sheaths to impact surfaces with energies ranging from about 10 eV to hundreds of eV. These energetic ions profoundly affect rates of surface chemical reactions. One of the consequences of the recent rapid growth in the IC industry has been a greater focus on manufacturing productivity. The capital costs of equipment that is used in manufacturing IC's has become a large fraction of the ∼ $1 billion cost of building a wafer fab. There is now a strong economic incentive to develop workstation-based simulations of plasma chemical reactors in order to design, optimize and control plasma reactors. I will summarize efforts to develop such models, including electromagnetic coupling, and transport and kinetics of charged and neutral species. Length and time scale disparities in the plasma tool challenge current simulation approaches, and I will address strategies to attack aspects of this problem. In addition, I will present some of our recent efforts to exploit molecular dynamics simulations employing empirical potentials to get hints about qualitative mechanisms and ideas on how to formulate rate expressions for plasma-surface chemical processes. Video illustrations of selected sets of ion trajectories impacting near-surface regions of the substrate will be presented

Physical and Liquid Chemical Simulant Formulations for Transuranic Waste in Hanford Single-Shell Tanks

International Nuclear Information System (INIS)

Rassat, Scot D.; Bagaasen, Larry M.; Mahoney, Lenna A.; Russell, Renee L.; Caldwell, Dustin D.; Mendoza, Donaldo P.

2003-01-01

CH2M HILL Hanford Group, Inc. (CH2M HILL) is in the process of identifying and developing supplemental process technologies to accelerate the tank waste cleanup mission. A range of technologies is being evaluated to allow disposal of Hanford waste types, including transuranic (TRU) process wastes. Ten Hanford single-shell tanks (SSTs) have been identified whose contents may meet the criteria for designation as TRU waste: the B-200 series (241-B-201, -B-202, -B 203, and B 204), the T-200 series (241-T-201, T 202, -T-203, and -T-204), and Tanks 241-T-110 and -T-111. CH2M HILL has requested vendor proposals to develop a system to transfer and package the contact-handled TRU (CH-TRU) waste retrieved from the SSTs for subsequent disposal at the Waste Isolation Pilot Plant (WIPP). Current plans call for a modified ''dry'' retrieval process in which a liquid stream is used to help mobilize the waste for retrieval and transfer through lines and vessels. This retrieval approach requires that a significant portion of the liquid be removed from the mobilized waste sludge in a ''dewatering'' process such as centrifugation prior to transferring to waste packages in a form suitable for acceptance at WIPP. In support of CH2M HILL's effort to procure a TRU waste handling and packaging process, Pacific Northwest National Laboratory (PNNL) developed waste simulant formulations to be used in evaluating the vendor's system. For the SST CH-TRU wastes, the suite of simulants includes (1) nonradioactive chemical simulants of the liquid fraction of the waste, (2) physical simulants that reproduce the important dewatering properties of the waste, and (3) physical simulants that can be used to mimic important rheological properties of the waste at different points in the TRU waste handling and packaging process. To validate the simulant formulations, their measured properties were compared with the limited data for actual TRU waste samples. PNNL developed the final simulant formulations

Cryogenic process simulation

International Nuclear Information System (INIS)

Panek, J.; Johnson, S.

1994-01-01

Combining accurate fluid property databases with a commercial equation-solving software package running on a desktop computer allows simulation of cryogenic processes without extensive computer programming. Computer simulation can be a powerful tool for process development or optimization. Most engineering simulations to date have required extensive programming skills in languages such as Fortran, Pascal, etc. Authors of simulation code have also usually been responsible for choosing and writing the particular solution algorithm. This paper describes a method of simulating cryogenic processes with a commercial software package on a desktop personal computer that does not require these traditional programming tasks. Applications include modeling of cryogenic refrigerators, heat exchangers, vapor-cooled power leads, vapor pressure thermometers, and various other engineering problems

Plasma-chemical simulation of negative corona near the inception voltage

Science.gov (United States)

Pontiga, Francisco; Duran-Olivencia, Francisco J.; Castellanos, Antonio

2013-09-01

The spatiotemporal development of Trichel pulses in oxygen between a spherical electrode and a grounded plane has been simulated using a fluid approximation that incorporates the plasma chemistry of the electrical discharge. Elementary plasma processes, such as ionization, electron attachment, electron detachment, recombination between ions and chemical reactions between neutral species, are all included in a chemical model consisting of 55 reactions between 8 different species (electrons, O2+,O2-,O3-,O-, O2, O, O3). Secondary emission at the cathode by the impact of positive ions and photons is also considered. The spatial distribution of species is computed in three dimensions (2D-axysimmetrical) by solving Poisson's equation for the electric field and the continuity equations for the species, with the inclusion of the chemical gain/loss rate due to the particle interaction. The results of the simulation reveal the interplay between the different negative ions during the development of every Trichel pulse, and the rate of production of atomic oxygen and ozone by the corona discharge. This work was supported by the Consejeria de Innovacion, Ciencia y Empresa (Junta de Andalucia) and by the Ministerio de Ciencia e Innovacion, Spain, within the European Regional Development Fund contracts FQM-4983 and FIS2011-25161.

Multi-phase chemistry in process simulation - MASIT04 (VISTA)

Energy Technology Data Exchange (ETDEWEB)

Brink, A.; Li Bingzhi; Hupa, M. (Aabo Akademi University, Combustion and Materials Chemistry, Turku (Finland)) (and others)

2008-07-01

A new generation of process models has been developed by using advanced multi-phase thermochemistry. The generality of the thermodynamic free energy concept enables use of common software tools for high and low temperature processes. Reactive multi-phase phenomena are integrated to advanced simulation procedures by using local equilibrium or constrained state free energy computation. The high-temperature applications include a process model for the heat recovery of copper flash smelting and coupled models for converter and bloom casting operations in steel-making. Wet suspension models are developed for boiler and desalination water chemistry, flash evaporation of black liquor and for selected fibre-line and paper-making processes. The simulation combines quantitative physical and chemical data from reactive flows to form their visual images, thus providing efficient tools for engineering design and industrial decision-making. Economic impacts are seen as both better process operations and improved end products. The software tools developed are internationally commercialised and being used to support Finnish process technology exports. (orig.)

The status of simulation codes for extraction process using mixer-settler

Energy Technology Data Exchange (ETDEWEB)

Byeon, Kee Hoh; Lee, Eil Hee; Kwon, Seong Gil; Kim, Kwang Wook; Yang, Han Beom; Chung, Dong Yong; Lim, Jae Kwan; Shin, Hyun Kyoo; Kim, Soo Ho

1999-10-01

We have studied and analyzed the mixer-settler simulation codes such as three kinds of SEPHIS series, PUBG, and EXTRA.M, which is the most recently developed code. All of these are sufficiently satisfactory codes in the fields of process/device modeling, but it is necessary to formulate the accurate distribution data and chemical reaction mechanism for the aspect of accuracy and reliability. In the aspect of application to be the group separation process, the mixer-settler model of these codes have no problems, but the accumulation and formulation of partitioning and reaction equilibrium data of chemical elements used in group separation process is very important. (author)

Fast stochastic simulation of biochemical reaction systems by alternative formulations of the chemical Langevin equation

KAUST Repository

Mélykúti, Bence; Burrage, Kevin; Zygalakis, Konstantinos C.

2010-01-01

The Chemical Langevin Equation (CLE), which is a stochastic differential equation driven by a multidimensional Wiener process, acts as a bridge between the discrete stochastic simulation algorithm and the deterministic reaction rate equation when

Reactive chemicals and process hazards

International Nuclear Information System (INIS)

Surianarayanan, M.

2016-01-01

Exothermic chemical reactions are often accompanied by significant heat release, and therefore, need a thorough investigation before they are taken to a plant scale. Sudden thermal energy releases from exothermic decompositions and runaway reactions have contributed to serious fire and explosions in several chemical process plants. Similarly, thermal runaway had also occurred in storage and transportation of reactive chemicals. The secondary events of thermal runaway reactions can be rupture of process vessel, toxic spills and release of explosive vapor clouds or combination of these also. The explosion hazards are governed by the system thermodynamics and kinetics of the thermal process. Theoretical prediction of limiting temperature is difficult due to process complexities. Further, the kinetic data obtained through classical techniques, at conditions far away from runaway situation, is often not valid for assessing the runaway behavior of exothermic processes. The main focus of this lecture is to discuss the causes and several contributing factors for thermal runaway and instability and present analyses of the methodologies of the new instrumental techniques for assessing the thermal hazards of reactive chemicals during processing, storage and transportation. (author)

Numerical Validation of Chemical Compositional Model for Wettability Alteration Processes

Science.gov (United States)

Bekbauov, Bakhbergen; Berdyshev, Abdumauvlen; Baishemirov, Zharasbek; Bau, Domenico

2017-12-01

Chemical compositional simulation of enhanced oil recovery and surfactant enhanced aquifer remediation processes is a complex task that involves solving dozens of equations for all grid blocks representing a reservoir. In the present work, we perform a numerical validation of the newly developed mathematical formulation which satisfies the conservation laws of mass and energy and allows applying a sequential solution approach to solve the governing equations separately and implicitly. Through its application to the numerical experiment using a wettability alteration model and comparisons with existing chemical compositional model's numerical results, the new model has proven to be practical, reliable and stable.

Plasma-chemical processes and systems

International Nuclear Information System (INIS)

Castro B, J.

1987-01-01

The direct applications of plasma technology on chemistry and metallurgy are presented. The physical fundaments of chemically active non-equilibrium plasma, the reaction kinetics, and the physical chemical transformations occuring in the electrical discharges, which are applied in the industry, are analysed. Some plasma chemical systems and processes related to the energy of hydrogen, with the chemical technology and with the metallurgy are described. Emphasis is given to the optimization of the energy effectiveness of these processes to obtain reducers and artificial energetic carriers. (M.C.K.) [pt

Process simulation

International Nuclear Information System (INIS)

Cao, E.G.; Suarez, P.S.; Pantaleon, J.C.

1984-01-01

The search for an optimal design of a heavy water plant is done by means of a simulation model for the mass and enthalpy balances of the SH 2 -H 2 O exchange process. A symplified model for the simulation diagram where the entire plant is represented by a sole tray tower with recicles, and heat and mass feeds/extractions was used. The tower is simulated by the method developed by Tomich with the convergence part given by the algorithm of Broyden. The concluding part of the work is centered in setting the design parameters (flowrates, heat exchange rates, number of plates) wich give the desired process operating conditions. (author) [es

Review on chemical processes around the facilities in deep underground and study on numerical approach to evaluate them

International Nuclear Information System (INIS)

Sawada, Masataka

2003-01-01

The facilities for radioactive waste repositories are constructed in deep underground. Various chemical reactions including microbial activities may affect the long-term performance of the barrier system. An advancement of the evaluation method for the long-term behavior of barrier materials is desired. One of the efficient approaches is numerical simulation based on modeling of chemical processes. In the first part of this report, chemical processes and microbial reactions that can affect the performance of facilities in deep underground are reviewed. For example, dissolution and precipitation of minerals composing bentonite and rock are caused by highly alkaline water from cementitious materials. Numerical approaches to the chemical processes are also studied. Most chemical processes are reactions between groundwater (or solutes in it) and minerals composing barrier materials. So they can be simulated by coupled reaction rate transport analyses. Some analysis codes are developed and applied to problems in radioactive waste disposal. Microbial reaction rate can be modeled using the growth equation of microorganisms. In order to evaluate the performance of the barrier system after altered by chemical processes, not only the change in composition but also properties of altered materials is required to be obtained as output of numerical simulation. If the relationships between reaction rate and material properties are obtained, time history and spatial distribution of material properties can also be obtained by the coupled reaction rate transport analysis. At present, modeling study on the relationships between them is not sufficient, and obtaining such relationships using both theoretical and experimental approaches are also an important research target. (author)

Leading survey and research report for fiscal 1999. Survey and research on chemical reaction simulator technology; 1999 nendo kagaku hanno simulator gijutsu no chosa kenkyu hokokusho

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

Although various chemical reactions are made use of at scenes of chemical industry for the acquisition of desired chemicals, the control of reaction process governing factors, such as temperature, pressure, catalysts, solutions, etc., is found to be carried out only on the empirical basis. At the present time, rational or optimum reaction designs are not to be prepared in a short period of time in the presence of the widespread shortage of knowledge about chemical reactions and of the shortage of understanding of chemical reactions at the micro level. Leading survey and research are conducted for the development of a 'chemical reaction simulator' technology to enable the acquisition of optimum reaction designing guidelines in a short period of time. Using the simulator, a chemical of his choice is inputted by a researcher engaged in the study of an real chemical reaction and then various techniques of computer science are mobilized for the preparation of a huge number of feasible reaction routes, and high-precision simulations are conducted for the feasible reaction routes. The results achieved this fiscal year are reported. The purpose of this research and its ripple effect on new product industry creation are stated. Then the positioning, mission, and concept of such a chemical reaction simulator are described. Finally, the result of research and survey of knowledge databases and the result of research and survey of computational chemistry are stated. (NEDO)

Leading survey and research report for fiscal 1999. Survey and research on chemical reaction simulator technology; 1999 nendo kagaku hanno simulator gijutsu no chosa kenkyu hokokusho

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

Although various chemical reactions are made use of at scenes of chemical industry for the acquisition of desired chemicals, the control of reaction process governing factors, such as temperature, pressure, catalysts, solutions, etc., is found to be carried out only on the empirical basis. At the present time, rational or optimum reaction designs are not to be prepared in a short period of time in the presence of the widespread shortage of knowledge about chemical reactions and of the shortage of understanding of chemical reactions at the micro level. Leading survey and research are conducted for the development of a 'chemical reaction simulator' technology to enable the acquisition of optimum reaction designing guidelines in a short period of time. Using the simulator, a chemical of his choice is inputted by a researcher engaged in the study of an real chemical reaction and then various techniques of computer science are mobilized for the preparation of a huge number of feasible reaction routes, and high-precision simulations are conducted for the feasible reaction routes. The results achieved this fiscal year are reported. The purpose of this research and its ripple effect on new product industry creation are stated. Then the positioning, mission, and concept of such a chemical reaction simulator are described. Finally, the result of research and survey of knowledge databases and the result of research and survey of computational chemistry are stated. (NEDO)

Modular Chemical Process Intensification: A Review.

Science.gov (United States)

Kim, Yong-Ha; Park, Lydia K; Yiacoumi, Sotira; Tsouris, Costas

2017-06-07

Modular chemical process intensification can dramatically improve energy and process efficiencies of chemical processes through enhanced mass and heat transfer, application of external force fields, enhanced driving forces, and combinations of different unit operations, such as reaction and separation, in single-process equipment. These dramatic improvements lead to several benefits such as compactness or small footprint, energy and cost savings, enhanced safety, less waste production, and higher product quality. Because of these benefits, process intensification can play a major role in industrial and manufacturing sectors, including chemical, pulp and paper, energy, critical materials, and water treatment, among others. This article provides an overview of process intensification, including definitions, principles, tools, and possible applications, with the objective to contribute to the future development and potential applications of modular chemical process intensification in industrial and manufacturing sectors. Drivers and barriers contributing to the advancement of process intensification technologies are discussed.

GLYCOLIC-NITRIC ACID FLOWSHEET DEMONSTRATION OF THE DWPF CHEMICAL PROCESS CELL WITH SLUDGE AND SUPERNATE SIMULANTS

Energy Technology Data Exchange (ETDEWEB)

Lambert, D.; Stone, M.; Newell, J.; Best, D.; Zamecnik, J.

2012-08-28

Savannah River Remediation (SRR) is evaluating changes to its current Defense Waste Processing Facility (DWPF) flowsheet to improve processing cycle times. This will enable the facility to support higher canister production while maximizing waste loading. Higher throughput is needed in the Chemical Process Cell (CPC) since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the DWPF gas chromatographs (GC) and the potential for production of flammable quantities of hydrogen, reducing or eliminating the amount of formic acid used in the CPC is being developed. Earlier work at Savannah River National Laboratory has shown that replacing formic acid with an 80:20 molar blend of glycolic and formic acids has the potential to remove mercury in the SRAT without any significant catalytic hydrogen generation. This report summarizes the research completed to determine the feasibility of processing without formic acid. In earlier development of the glycolic-formic acid flowsheet, one run (GF8) was completed without formic acid. It is of particular interest that mercury was successfully removed in GF8, no formic acid at 125% stoichiometry. Glycolic acid did not show the ability to reduce mercury to elemental mercury in initial screening studies, which is why previous testing focused on using the formic/glycolic blend. The objective of the testing detailed in this document is to determine the viability of the nitric-glycolic acid flowsheet in processing sludge over a wide compositional range as requested by DWPF. This work was performed under the guidance of Task Technical and Quality Assurance Plan (TT&QAP). The details regarding the simulant preparation and analysis have been documented previously.

Dynamic simulation of the in-tank precipitation process

International Nuclear Information System (INIS)

Hang, T.; Shanahan, K.L.; Gregory, M.V.; Walker, D.D.

1993-01-01

As part of the High-Level Waste Tank Farm at the Savannah River Site (SRS), the In-Tank Precipitation (ITP) facility was designed to decontaminate the radioactive waste supernate by removing cesium as precipitated cesium tetraphenylborate. A dynamic computer model of the ITP process was developed using SPEEDUP TM software to provide guidance in the areas of operation and production forecast, production scheduling, safety, air emission, and process improvements. The model performs material balance calculations in all phase (solid, liquid, and gas) for 50 key chemical constituents to account for inventory accumulation, depletion, and dilution. Calculations include precipitation, benzene radiolytic reactions, evaporation, dissolution, adsorption, filtration, and stripping. To control the ITP batch operation a customized FORTRAN program was generated and linked to SPEEDUP TM simulation This paper summarizes the model development and initial results of the simulation study

Business process simulation

NARCIS (Netherlands)

Aalst, van der W.M.P.; Nakatumba, J.; Rozinat, A.; Russell, N.C.; Brocke, vom J.; Rosemann, M.

2010-01-01

Although simulation is typically considered as relevant and highly applicable, in reality the use of simulation is limited. Many organizations have tried to use simulation to analyze their business processes at some stage. However, few are using simulation in a structured and effective manner. This

Origin of chemically distinct discs in the Auriga cosmological simulations

Science.gov (United States)

Grand, Robert J. J.; Bustamante, Sebastián; Gómez, Facundo A.; Kawata, Daisuke; Marinacci, Federico; Pakmor, Rüdiger; Rix, Hans-Walter; Simpson, Christine M.; Sparre, Martin; Springel, Volker

2018-03-01

The stellar disc of the Milky Way shows complex spatial and abundance structure that is central to understanding the key physical mechanisms responsible for shaping our Galaxy. In this study, we use six very high resolution cosmological zoom-in simulations of Milky Way-sized haloes to study the prevalence and formation of chemically distinct disc components. We find that our simulations develop a clearly bimodal distribution in the [α/Fe]-[Fe/H] plane. We find two main pathways to creating this dichotomy, which operate in different regions of the galaxies: (a) an early (z > 1) and intense high-[α/Fe] star formation phase in the inner region (R ≲ 5 kpc) induced by gas-rich mergers, followed by more quiescent low-[α/Fe] star formation; and (b) an early phase of high-[α/Fe] star formation in the outer disc followed by a shrinking of the gas disc owing to a temporarily lowered gas accretion rate, after which disc growth resumes. In process (b), a double-peaked star formation history around the time and radius of disc shrinking accentuates the dichotomy. If the early star formation phase is prolonged (rather than short and intense), chemical evolution proceeds as per process (a) in the inner region, but the dichotomy is less clear. In the outer region, the dichotomy is only evident if the first intense phase of star formation covers a large enough radial range before disc shrinking occurs; otherwise, the outer disc consists of only low-[α/Fe] sequence stars. We discuss the implication that both processes occurred in the Milky Way.

Modeling microbiological and chemical processes in municipal solid waste bioreactor, Part II: Application of numerical model BIOKEMOD-3P.

Science.gov (United States)

Gawande, Nitin A; Reinhart, Debra R; Yeh, Gour-Tsyh

2010-02-01

Biodegradation process modeling of municipal solid waste (MSW) bioreactor landfills requires the knowledge of various process reactions and corresponding kinetic parameters. Mechanistic models available to date are able to simulate biodegradation processes with the help of pre-defined species and reactions. Some of these models consider the effect of critical parameters such as moisture content, pH, and temperature. Biomass concentration is a vital parameter for any biomass growth model and often not compared with field and laboratory results. A more complex biodegradation model includes a large number of chemical and microbiological species. Increasing the number of species and user defined process reactions in the simulation requires a robust numerical tool. A generalized microbiological and chemical model, BIOKEMOD-3P, was developed to simulate biodegradation processes in three-phases (Gawande et al. 2009). This paper presents the application of this model to simulate laboratory-scale MSW bioreactors under anaerobic conditions. BIOKEMOD-3P was able to closely simulate the experimental data. The results from this study may help in application of this model to full-scale landfill operation.

Graphene Nanoplatelet-Polymer Chemiresistive Sensor Arrays for the Detection and Discrimination of Chemical Warfare Agent Simulants.

Science.gov (United States)

Wiederoder, Michael S; Nallon, Eric C; Weiss, Matt; McGraw, Shannon K; Schnee, Vincent P; Bright, Collin J; Polcha, Michael P; Paffenroth, Randy; Uzarski, Joshua R

2017-11-22

A cross-reactive array of semiselective chemiresistive sensors made of polymer-graphene nanoplatelet (GNP) composite coated electrodes was examined for detection and discrimination of chemical warfare agents (CWA). The arrays employ a set of chemically diverse polymers to generate a unique response signature for multiple CWA simulants and background interferents. The developed sensors' signal remains consistent after repeated exposures to multiple analytes for up to 5 days with a similar signal magnitude across different replicate sensors with the same polymer-GNP coating. An array of 12 sensors each coated with a different polymer-GNP mixture was exposed 100 times to a cycle of single analyte vapors consisting of 5 chemically similar CWA simulants and 8 common background interferents. The collected data was vector normalized to reduce concentration dependency, z-scored to account for baseline drift and signal-to-noise ratio, and Kalman filtered to reduce noise. The processed data was dimensionally reduced with principal component analysis and analyzed with four different machine learning algorithms to evaluate discrimination capabilities. For 5 similarly structured CWA simulants alone 100% classification accuracy was achieved. For all analytes tested 99% classification accuracy was achieved demonstrating the CWA discrimination capabilities of the developed system. The novel sensor fabrication methods and data processing techniques are attractive for development of sensor platforms for discrimination of CWA and other classes of chemical vapors.

Chemical radwaste solidification processes

International Nuclear Information System (INIS)

Malloy, C.W.

1979-01-01

Some of these processes and their problems are briefly reviewed: early cement systems; urea-formaldehyde; Dow solidification process; low-viscosity chemical agents (POLYPAC); and water-extensible polyester. 9 refs

Chemical process safety at fuel cycle facilities

International Nuclear Information System (INIS)

Ayres, D.A.

1997-08-01

This NUREG provides broad guidance on chemical safety issues relevant to fuel cycle facilities. It describes an approach acceptable to the NRC staff, with examples that are not exhaustive, for addressing chemical process safety in the safe storage, handling, and processing of licensed nuclear material. It expounds to license holders and applicants a general philosophy of the role of chemical process safety with respect to NRC-licensed materials; sets forth the basic information needed to properly evaluate chemical process safety; and describes plausible methods of identifying and evaluating chemical hazards and assessing the adequacy of the chemical safety of the proposed equipment and facilities. Examples of equipment and methods commonly used to prevent and/or mitigate the consequences of chemical incidents are discussed in this document

molecular dynamics simulations and quantum chemical calculations

African Journals Online (AJOL)

ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

Performance predictions for solar-chemical convertors by computer simulation

Energy Technology Data Exchange (ETDEWEB)

Luttmer, J.D.; Trachtenberg, I.

1985-08-01

A computer model which simulates the operation of Texas Instruments solar-chemical convertor (SCC) was developed. The model allows optimization of SCC processes, material, and configuration by facilitating decisions on tradeoffs among ease of manufacturing, power conversion efficiency, and cost effectiveness. The model includes various algorithms which define the electrical, electrochemical, and resistance parameters and which describ the operation of the discrete components of the SCC. Results of the model which depict the effect of material and geometric changes on various parameters are presented. The computer-calculated operation is compared with experimentall observed hydrobromic acid electrolysis rates.

Ornstein-Uhlenbeck Processes Simulation

OpenAIRE

Kuzmina, A.

2012-01-01

In this paper we give a brief introduction to Ornstein-Uhlenbeck processes and their simulation methods. Ornstein-Uhlenbeck processes were introduced by Barndorff-Nielsen and Shephard (2001) as a model to describe volatility in finance. Ornstein-Uhlenbeck processes are based on Levy processes. Levy processes simulation may be found in [1, 2].

Comparative simulation of a fluidised bed reformer using industrial process simulators

Science.gov (United States)

Bashiri, Hamed; Sotudeh-Gharebagh, Rahmat; Sarvar-Amini, Amin; Haghtalab, Ali; Mostoufi, Navid

2016-08-01

A simulation model is developed by commercial simulators in order to predict the performance of a fluidised bed reformer. As many physical and chemical phenomena take place in the reformer, two sub-models (hydrodynamic and reaction sub-models) are needed. The hydrodynamic sub-model is based on the dynamic two-phase model and the reaction sub-model is derived from the literature. In the overall model, the bed is divided into several sections. In each section, the flow of the gas is considered as plug flow through the bubble phase and perfectly mixed through the emulsion phase. Experimental data from the literature were used to validate the model. Close agreement was found between the model of both ASPEN Plus (ASPEN PLUS 2004 ©) and HYSYS (ASPEN HYSYS 2004 ©) and the experimental data using various sectioning of the reactor ranged from one to four. The experimental conversion lies between one and four sections as expected. The model proposed in this work can be used as a framework in developing the complicated models for non-ideal reactors inside of the process simulators.

Strength Analysis and Process Simulation of Subway Contact Rail Support Bracket of Composite Materials

Science.gov (United States)

Fedulov, Boris N.; Safonov, Alexander A.; Sergeichev, Ivan V.; Ushakov, Andrey E.; Klenin, Yuri G.; Makarenko, Irina V.

2016-10-01

An application of composites for construction of subway brackets is a very effective approach to extend their lifetime. However, this approach involves the necessity to prevent process-induced distortions of the bracket due to thermal deformation and chemical shrinkage. At present study, a process simulation has been carried out to support the design of the production tooling. The simulation was based on the application of viscoelastic model for the resin. Simulation results were verified by comparison with results of manufacturing experiments. To optimize the bracket structure the strength analysis was carried out as well.

Using Simulation to Increase Yields in Chemical Engineering

Directory of Open Access Journals (Sweden)

William C. Conley

2003-06-01

Full Text Available Trying to increase the yields or profit or efficiency (less pollution of chemical processes is a central goal of the chemical engineer in theory and practice. Certainly sound training in chemistry, business and pollution control help the engineer to set up optimal chemical processes. However, the ever changing demands of customers and business conditions, plus the multivariate complexity of the chemical business can make optimization challenging. Mathematical tools such as statistics and linear programming have certainly been useful to chemical engineers in their pursuit of optimal efficiency. However, some processes can be modeled linearly and some can not. Therefore, presented here will be an industrial chemical process with potentially five variables affecting the yield. Data from over one hundred runs of the process has been collected, but it is not known initially whether the yield relationship is linear or nonlinear. Therefore, the CTSP multivariate correlation coefficient will be calculated for the data to see if a relationship exists among the variables. Then once it is proven that there is a statistically significant relationship, an appropriate linear or nonlinear equation can be fitted to the data, and it can be optimized for use in the chemical plant.

THE SECOND GENERATION OF THE WASTE REDUCTION (WAR) ALGORITHM: A DECISION SUPPORT SYSTEM FOR GREENER CHEMICAL PROCESSES

Science.gov (United States)

chemical process designers using simulation software generate alternative designs for one process. One criterion for evaluating these designs is their potential for adverse environmental impacts due to waste generated, energy consumed, and possibilities for fugitive emissions. Co...

PREMATH: a Precious-Material Holdup Estimator for unit operations and chemical processes

International Nuclear Information System (INIS)

Krichinsky, A.M.; Bruns, D.D.

1982-01-01

A computer program, PREMATH (Precious Material Holdup Estimator), has been developed to permit inventory estimation in vessels involved in unit operations and chemical processes. This program has been implemented in an operating nuclear fuel processing plant. PREMATH's purpose is to provide steady-state composition estimates for material residing in process vessels until representative samples can be obtained and chemical analyses can be performed. Since these compositions are used for inventory estimation, the results are determined for and cataloged in container-oriented files. The estimated compositions represent material collected in applicable vessels - including consideration for material previously acknowledged in these vessels. The program utilizes process measurements and simple material balance models to estimate material holdups and distribution within unit operations. During simulated run testing, PREMATH-estimated inventories typically produced material balances within 7% of the associated measured material balances for uranium and within 16% of the associated, measured material balances for thorium (a less valuable material than uranium) during steady-state process operation

NUMATH: a nuclear-material-holdup estimator for unit operations and chemical processes

International Nuclear Information System (INIS)

Krichinsky, A.M.

1981-01-01

A computer program, NUMATH (Nuclear Material Holdup Estimator), has been developed to permit inventory estimation in vessels involved in unit operations and chemical processes. This program has been implemented in an operating nuclear fuel processing plant. NUMATH's purpose is to provide steady-state composition estimates for material residing in process vessels until representative samples can be obtained and chemical analyses can be performed. Since these compositions are used for inventory estimation, the results are determined for and cataloged in container-oriented files. The estimated compositions represent material collected in applicable vessels-including consideration for material previously acknowledged in these vessels. The program utilizes process measurements and simple material balance models to estimate material holdups and distribution within unit operations. During simulated run testing, NUMATH-estimated inventories typically produced material balances within 7% of the associated measured material balances for uranium and within 16% of the associated, measured material balance for thorium during steady-state process operation

An adaptive algorithm for simulation of stochastic reaction-diffusion processes

International Nuclear Information System (INIS)

Ferm, Lars; Hellander, Andreas; Loetstedt, Per

2010-01-01

We propose an adaptive hybrid method suitable for stochastic simulation of diffusion dominated reaction-diffusion processes. For such systems, simulation of the diffusion requires the predominant part of the computing time. In order to reduce the computational work, the diffusion in parts of the domain is treated macroscopically, in other parts with the tau-leap method and in the remaining parts with Gillespie's stochastic simulation algorithm (SSA) as implemented in the next subvolume method (NSM). The chemical reactions are handled by SSA everywhere in the computational domain. A trajectory of the process is advanced in time by an operator splitting technique and the timesteps are chosen adaptively. The spatial adaptation is based on estimates of the errors in the tau-leap method and the macroscopic diffusion. The accuracy and efficiency of the method are demonstrated in examples from molecular biology where the domain is discretized by unstructured meshes.

Chemical interaction of tetravalent actinides simulators and the engineering barrier

International Nuclear Information System (INIS)

Chain, Pablo; Alba, Maria D.; Castro, Miguel A.; Pavon, Esperanza; Mar Orta, M.

2010-01-01

Document available in extended abstract form only. The Deep Geological Repository (DGR) is the most internationally accepted option for the storage of high radioactive wastes. This confinement is based on the Multi-barrier Concept where the engineered barrier is a crucial safety wise. Nowadays, bentonite is accepted as the best argillaceous material in the engineered barrier of DGR. Additionally to its well-known physical role, a chemical interaction between lutetium, as actinide simulator, and the smectite has been demonstrated. The existence of a reaction mechanism, which was not previously described, based on the chemical interaction between the lanthanide cations and the orthosilicate anions of the lamellar structure has been identified. This finding has aroused the interest of the scientific community because lanthanides are used as simulators of high activity radionuclide (HAR) in agreement with the guidelines established in the bibliography. It has been observed that in conditions of moderate temperature and pressure a chemical interaction exists between smectites and rare earth elements (RE) and phases of insoluble di-silicate, RE 2 Si 2 O 7 , which would immobilize RE, are generated. It is remarkable that the reaction extends to all the set of the smectites, although they do not display the same reactivity, the saponite being the most reactive. The main isotopes present in the HLW belong to the actinide elements Np, Pu, Am and Cm, in addition to uranium generated by neutron capture during the fuel combustion process. The study of the mobilization of actinide (IV) thorough the bentonite barrier is limited because of their radioactivity. However, U(IV), Np(IV), Pu(IV) and Th(IV) can be simulated by the stable isotopes of the Zr(IV) and Hf(IV), because they exhibit ionic radius and physicochemical properties very similar to those of the actinide elements. It is the main objective of this research to investigate the chemical interaction of Zr(IV) as actinide

Perfect simulation of Hawkes processes

DEFF Research Database (Denmark)

Møller, Jesper; Rasmussen, Jakob Gulddahl

2005-01-01

Our objective is to construct a perfect simulation algorithm for unmarked and marked Hawkes processes. The usual straightforward simulation algorithm suffers from edge effects, whereas our perfect simulation algorithm does not. By viewing Hawkes processes as Poisson cluster processes and using...... their branching and conditional independence structures, useful approximations of the distribution function for the length of a cluster are derived. This is used to construct upper and lower processes for the perfect simulation algorithm. A tail-lightness condition turns out to be of importance...... for the applicability of the perfect simulation algorithm. Examples of applications and empirical results are presented....

Chemical process control using Mat lab

International Nuclear Information System (INIS)

Kang, Sin Chun; Kim, Raeh Yeon; Kim, Yang Su; Oh, Min; Yeo, Yeong Gu; Jung, Yeon Su

2001-07-01

This book is about chemical process control, which includes the basis of process control with conception, function, composition of system and summary, change of laplace and linearization, modeling of chemical process, transfer function and block diagram, the first dynamic property of process, the second dynamic property of process, the dynamic property of combined process, control structure of feedback on component of control system, the dynamic property of feedback control loop, stability of closed loop control structure, expression of process, modification and composition of controller, analysis of vibration response and adjustment controller using vibration response.

Perfect simulation of Hawkes processes

DEFF Research Database (Denmark)

Møller, Jesper; Rasmussen, Jakob Gulddahl

This article concerns a perfect simulation algorithm for unmarked and marked Hawkes processes. The usual stratihtforward simulation algorithm suffers from edge effects, whereas our perfect simulation algorithm does not. By viewing Hawkes processes as Poisson cluster processes and using...... their branching and conditional independence structure, useful approximations of the distribution function for the length of a cluster are derived. This is used to construct upper and lower processes for the perfect simulation algorithm. Examples of applications and empirical results are presented....

Approximate simulation of Hawkes processes

DEFF Research Database (Denmark)

Møller, Jesper; Rasmussen, Jakob Gulddahl

2006-01-01

Hawkes processes are important in point process theory and its applications, and simulation of such processes are often needed for various statistical purposes. This article concerns a simulation algorithm for unmarked and marked Hawkes processes, exploiting that the process can be constructed...... as a Poisson cluster process. The algorithm suffers from edge effects but is much faster than the perfect simulation algorithm introduced in our previous work Møller and Rasmussen (2004). We derive various useful measures for the error committed when using the algorithm, and we discuss various empirical...... results for the algorithm compared with perfect simulations. Extensions of the algorithm and the results to more general types of marked point processes are also discussed....

Operational High Resolution Chemical Kinetics Simulation, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution...

Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

Science.gov (United States)

Thompson, Aidan

2013-06-01

Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we

Hydrogen Production From Water By Thermo-Chemical Methods (UT-3): Evaluation of Side Reactions By Simulation Process

International Nuclear Information System (INIS)

Rusli, A.

1997-01-01

Hydogen fuel with its advantages will be able to replace all the positions of fossil fuels post o il and gas or migas . Among the advantages of hydrogen fuel are pollution free, abundant of raw material in the form of water molecule, flexible in application, able to stroge and transport as well as fossil energy sources (oil and gas). Hydogen could be produced from water by means of thermochemical, thermolysis, photolysis and electrolysis. Nuclear heat (HTGR), solar heat or waste heat from steel industry can be used as energy source for these processes. In case of thermochemical method, some problems realated to production process should be studied and evaluated. Simulation is considered can be applied to study the effects of side reactions and also to resolve its problems in hydrogen production process. In this paper is reported the evalution results of hydrogen production process by thermochemical (UT-3) through both of the experimental and computer simulation. It has been proposed a new flow chart of hydrogen production to achieve the hydrogen production continuously. A simulator has been developed based on experimental data and related mathematical equations. This simulator can be used to scle-up the UT-3 thermochemical cycle for hydrogen production process

Range Process Simulation Tool

Science.gov (United States)

Phillips, Dave; Haas, William; Barth, Tim; Benjamin, Perakath; Graul, Michael; Bagatourova, Olga

2005-01-01

Range Process Simulation Tool (RPST) is a computer program that assists managers in rapidly predicting and quantitatively assessing the operational effects of proposed technological additions to, and/or upgrades of, complex facilities and engineering systems such as the Eastern Test Range. Originally designed for application to space transportation systems, RPST is also suitable for assessing effects of proposed changes in industrial facilities and large organizations. RPST follows a model-based approach that includes finite-capacity schedule analysis and discrete-event process simulation. A component-based, scalable, open architecture makes RPST easily and rapidly tailorable for diverse applications. Specific RPST functions include: (1) definition of analysis objectives and performance metrics; (2) selection of process templates from a processtemplate library; (3) configuration of process models for detailed simulation and schedule analysis; (4) design of operations- analysis experiments; (5) schedule and simulation-based process analysis; and (6) optimization of performance by use of genetic algorithms and simulated annealing. The main benefits afforded by RPST are provision of information that can be used to reduce costs of operation and maintenance, and the capability for affordable, accurate, and reliable prediction and exploration of the consequences of many alternative proposed decisions.

Applications of Process Synthesis: Moving from Conventional Chemical Processes towards Biorefinery Processes

DEFF Research Database (Denmark)

Yuan, Zhihong; Chen, Bingzhen; Gani, Rafiqul

2013-01-01

Concerns about diminishing petroleum reserves, enhanced worldwide demand for fuels and fluctuations in the global oil market, together with climate change and national security have promoted many initiatives for exploring alternative, non-petroleum based processes. Among these initiatives......, biorefinery processes for converting biomass-derived carbohydrates into transportation fuels and chemicals are now gaining more and more attention from both academia and industry. Process synthesis, which has played a vital role for the development, design and operation of (petro) chemical processes, can...

Modeling of hydrologic conditions and solute movement in processed oil shale waste embankments under simulated climatic conditions

International Nuclear Information System (INIS)

Reeves, T.L.; Turner, J.P.; Hasfurther, V.R.; Skinner, Q.D.

1992-06-01

The scope of this program is to study interacting hydrologic, geotechnical, and chemical factors affecting the behavior and disposal of combusted processed oil shale. The research combines bench-scale testing with large scale research sufficient to describe commercial scale embankment behavior. The large scale approach was accomplished by establishing five lysimeters, each 7.3 x 3.0 x 3.0 m deep, filled with processed oil shale that has been retorted and combusted by the Lurgi-Ruhrgas (Lurgi) process. Approximately 400 tons of Lurgi processed oil shale waste was provided by RBOSC to carry out this study. Research objectives were designed to evaluate hydrologic, geotechnical, and chemical properties and conditions which would affect the design and performance of large-scale embankments. The objectives of this research are: assess the unsaturated movement and redistribution of water and the development of potential saturated zones and drainage in disposed processed oil shale under natural and simulated climatic conditions; assess the unsaturated movement of solubles and major chemical constituents in disposed processed oil shale under natural and simulated climatic conditions; assess the physical and constitutive properties of the processed oil shale and determine potential changes in these properties caused by disposal and weathering by natural and simulated climatic conditions; assess the use of previously developed computer model(s) to describe the infiltration, unsaturated movement, redistribution, and drainage of water in disposed processed oil shale; evaluate the stability of field scale processed oil shale solid waste embankments using computer models

Chemical warfare agent simulants for human volunteer trials of emergency decontamination: A systematic review.

Science.gov (United States)

James, Thomas; Wyke, Stacey; Marczylo, Tim; Collins, Samuel; Gaulton, Tom; Foxall, Kerry; Amlôt, Richard; Duarte-Davidson, Raquel

2018-01-01

Incidents involving the release of chemical agents can pose significant risks to public health. In such an event, emergency decontamination of affected casualties may need to be undertaken to reduce injury and possible loss of life. To ensure these methods are effective, human volunteer trials (HVTs) of decontamination protocols, using simulant contaminants, have been conducted. Simulants must be used to mimic the physicochemical properties of more harmful chemicals, while remaining non-toxic at the dose applied. This review focuses on studies that employed chemical warfare agent simulants in decontamination contexts, to identify those simulants most suitable for use in HVTs of emergency decontamination. Twenty-two simulants were identified, of which 17 were determined unsuitable for use in HVTs. The remaining simulants (n = 5) were further scrutinized for potential suitability according to toxicity, physicochemical properties and similarities to their equivalent toxic counterparts. Three suitable simulants, for use in HVTs were identified; methyl salicylate (simulant for sulphur mustard), diethyl malonate (simulant for soman) and malathion (simulant for VX or toxic industrial chemicals). All have been safely used in previous HVTs, and have a range of physicochemical properties that would allow useful inference to more toxic chemicals when employed in future studies of emergency decontamination systems. © 2017 Crown Copyright. Journal of Applied Toxicology published by John Wiley & Sons, Ltd.

Physical-Mathematical Model for Fixed-Bed Solid Fuel Gasification Process Simulation

Directory of Open Access Journals (Sweden)

Slyusarskiy Konstantin V.

2017-01-01

Full Text Available Phycial-mathmatical model for fixed-bed coal gasification process simulation is proposed. The heterogeneous carbon oxidation chemical reactions were simulated via Arrhenius equation while homogeneous reactions in gas phase were calculated using Gibbs free energy minimization procedure. The syngas component concentration field and fuel conversion distribution as well as syngas final temperature and composition were defined for fixed bed gasification of T-grade coal of Kuznetskiy deposit. The optimal fuel residence time and gasifyer specific productivity were defined. The prevail reactions in oxidizing and reduction zones together with its height were defined.

Modeling and Simulation of the Sulfur-Iodine Process Coupled to a Very High-Temperature Gas-Cooled Nuclear Reactor

International Nuclear Information System (INIS)

Shin, Youngjoon; Lee, Taehoon; Lee, Kiyoung; Kim, Minhwan

2015-01-01

Hydrogen produced from water using nuclear energy will avoid both the use of fossil fuel and CO 2 emission presumed to be the dominant reason for global warming. A thermo-chemical sulfur-iodine (SI) process coupled to a Very High Temperature Gas-Cooled Reactor(VHTR) is one of the most prospective hydrogen production methods that split water using nuclear energy because the SI process is suitable for large-scale hydrogen production without CO 2 emission. The dynamic simulation code to evaluate the start-up behavior of the chemical reactors placed on the secondary helium loop of the SI process has been developed and partially verified using the steady state values obtained from the Aspen Plus TM Code simulation. As the start-up dynamic simulation results of the SI process coupled to the IHX, which is one of components in the VHTR system, it is expected that the integrated secondary helium loop of the SI process can be successfully and safely approach the steady state condition

Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

Energy Technology Data Exchange (ETDEWEB)

Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

2015-01-15

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

SIMULATION OF LOGISTICS PROCESSES

Directory of Open Access Journals (Sweden)

Yu. Taranenko

2016-08-01

Full Text Available The article deals with the theoretical basis of the simulation. The study shows the simulation of logistic processes in industrial countries is an integral part of many economic projects aimed at the creation or improvement of logistics systems. The paper was used model Beer Game for management of logistics processes in the enterprise. The simulation model implements in AnyLogic package. AnyLogic product allows us to consider the logistics processes as an integrated system, which allows reaching better solutions. Logistics process management involves pooling the sales market, production and distribution to ensure the temporal level of customer service at the lowest cost overall. This made it possible to conduct experiments and to determine the optimal size of the warehouse at the lowest cost.

A Dynamic Simulation Program for a Hydriodic Acid Concentration and Decomposition Process in the VHTR-SI Process

International Nuclear Information System (INIS)

Chang, Ji Woon; Shin, Young Joon; Lee, Tae Hoon; Lee, Ki Young; Kim, Yong Wan; Chang, Jong Hwa; Youn, Cheung

2011-01-01

The Sulfur-Iodine (SI) cycle which can produce hydrogen by using nuclear heat consists of a Bunsen reaction (Section 1), a sulfur acid concentration and decomposition (Section 2), and a hydriodic acid concentration and decomposition (Section 3). The heat required in the SI process can be supplied through an intermediate heat exchanger (IHX) by a Very High Temperature Gas Cooled Reactor (VHTR). The Korea Atomic Energy Research Institute-Dynamic Simulation Code (KAERI-DySCo) based on the Visual C++ is an integration application software that simulates the dynamic behavior of the SI process. KAERI-DySCo was prepared to solve dynamic problem of the seven chemical reactors which consist of Sections 2 and 3. Section 3 is the key part of the SI process, because the strong non-ideality and the partial immiscibility of the binary HI.H 2 O and the ternary HI.I 2 .H 2 O (HIX solution) mixture make it difficult to model and simulate the dynamic behavior of the system. Therefore, it is necessary to compose separately a dynamic simulation program for Section 3 in KAERI-DySCo optimization. In this paper, a simulation program to analyze the dynamic behavior of Section 3 is introduced using the prepared KAERI-DySCo, and results of dynamic simulation are represented by running the program

Model abstraction addressing long-term simulations of chemical degradation of large-scale concrete structures

International Nuclear Information System (INIS)

Jacques, D.; Perko, J.; Seetharam, S.; Mallants, D.

2012-01-01

This paper presents a methodology to assess the spatial-temporal evolution of chemical degradation fronts in real-size concrete structures typical of a near-surface radioactive waste disposal facility. The methodology consists of the abstraction of a so-called full (complicated) model accounting for the multicomponent - multi-scale nature of concrete to an abstracted (simplified) model which simulates chemical concrete degradation based on a single component in the aqueous and solid phase. The abstracted model is verified against chemical degradation fronts simulated with the full model under both diffusive and advective transport conditions. Implementation in the multi-physics simulation tool COMSOL allows simulation of the spatial-temporal evolution of chemical degradation fronts in large-scale concrete structures. (authors)

Interactive Mathematica Simulations in Chemical Engineering Courses

Science.gov (United States)

Falconer, John L.; Nicodemus, Garret D.

2014-01-01

Interactive Mathematica simulations with graphical displays of system behavior are an excellent addition to chemical engineering courses. The Manipulate command in Mathematica creates on-screen controls that allow users to change system variables and see the graphical output almost instantaneously. They can be used both in and outside class. More…

Incorporation of environmental impact criteria in the design and operation of chemical processes

Directory of Open Access Journals (Sweden)

P.E. Bauer

2004-09-01

Full Text Available Environmental impact assessment is becoming indispensable for the design and operation of chemical plants. Structured and consistent methods for this purpose have experienced a rapid development. The more rigorous and sophisticated these methods become, the greater is the demand for convenient tools. On the other hand, despite the incredible advances in process simulators, some aspects have still not been sufficiently covered. To date, applications of these programs to quantify environmental impacts have been restricted to straightforward examples of steady-state processes. In this work, a life-cycle assessment implementation with the aim of process design will be described, with a brief discussion of a dynamic simulation for analysis of transient state operations, such as process start-up. A case study shows the importance of this analysis in making possible operation at a high performance level with reduced risks to the environment.

Chemical process and plant design bibliography 1959-1989

International Nuclear Information System (INIS)

Ray, M.S.

1991-01-01

This book is concerned specifically with chemical process in formation and plant equipment design data. It is a source for chemical engineers, students and academics involved in process and design evaluation. Over 500 chemical categories are included, from Acetaldehyde to zirconium Dioxide, with cross-referencing within the book to appropriate associated chemicals

Process simulation for advanced composites production

Energy Technology Data Exchange (ETDEWEB)

Allendorf, M.D.; Ferko, S.M.; Griffiths, S. [Sandia National Labs., Livermore, CA (United States)] [and others

1997-04-01

The objective of this project is to improve the efficiency and lower the cost of chemical vapor deposition (CVD) processes used to manufacture advanced ceramics by providing the physical and chemical understanding necessary to optimize and control these processes. Project deliverables include: numerical process models; databases of thermodynamic and kinetic information related to the deposition process; and process sensors and software algorithms that can be used for process control. Target manufacturing techniques include CVD fiber coating technologies (used to deposit interfacial coatings on continuous fiber ceramic preforms), chemical vapor infiltration, thin-film deposition processes used in the glass industry, and coating techniques used to deposit wear-, abrasion-, and corrosion-resistant coatings for use in the pulp and paper, metals processing, and aluminum industries.

Signal Processing and Neural Network Simulator

Science.gov (United States)

Tebbe, Dennis L.; Billhartz, Thomas J.; Doner, John R.; Kraft, Timothy T.

1995-04-01

The signal processing and neural network simulator (SPANNS) is a digital signal processing simulator with the capability to invoke neural networks into signal processing chains. This is a generic tool which will greatly facilitate the design and simulation of systems with embedded neural networks. The SPANNS is based on the Signal Processing WorkSystemTM (SPWTM), a commercial-off-the-shelf signal processing simulator. SPW provides a block diagram approach to constructing signal processing simulations. Neural network paradigms implemented in the SPANNS include Backpropagation, Kohonen Feature Map, Outstar, Fully Recurrent, Adaptive Resonance Theory 1, 2, & 3, and Brain State in a Box. The SPANNS was developed by integrating SAIC's Industrial Strength Neural Networks (ISNN) Software into SPW.

Fat versus Thin Threading Approach on GPUs: Application to Stochastic Simulation of Chemical Reactions

KAUST Repository

Klingbeil, Guido; Erban, Radek; Giles, Mike; Maini, Philip K.

2012-01-01

We explore two different threading approaches on a graphics processing unit (GPU) exploiting two different characteristics of the current GPU architecture. The fat thread approach tries to minimize data access time by relying on shared memory and registers potentially sacrificing parallelism. The thin thread approach maximizes parallelism and tries to hide access latencies. We apply these two approaches to the parallel stochastic simulation of chemical reaction systems using the stochastic simulation algorithm (SSA) by Gillespie [14]. In these cases, the proposed thin thread approach shows comparable performance while eliminating the limitation of the reaction system's size. © 2006 IEEE.

Fat versus Thin Threading Approach on GPUs: Application to Stochastic Simulation of Chemical Reactions

KAUST Repository

Klingbeil, Guido

2012-02-01

We explore two different threading approaches on a graphics processing unit (GPU) exploiting two different characteristics of the current GPU architecture. The fat thread approach tries to minimize data access time by relying on shared memory and registers potentially sacrificing parallelism. The thin thread approach maximizes parallelism and tries to hide access latencies. We apply these two approaches to the parallel stochastic simulation of chemical reaction systems using the stochastic simulation algorithm (SSA) by Gillespie [14]. In these cases, the proposed thin thread approach shows comparable performance while eliminating the limitation of the reaction system\\'s size. © 2006 IEEE.

A constrained approach to multiscale stochastic simulation of chemically reacting systems

KAUST Repository

Cotter, Simon L.; Zygalakis, Konstantinos C.; Kevrekidis, Ioannis G.; Erban, Radek

2011-01-01

Stochastic simulation of coupled chemical reactions is often computationally intensive, especially if a chemical system contains reactions occurring on different time scales. In this paper, we introduce a multiscale methodology suitable to address

Modeling the transport of chemical warfare agents and simulants in polymeric substrates for reactive decontamination

Science.gov (United States)

Pearl, Thomas; Mantooth, Brent; Varady, Mark; Willis, Matthew

2014-03-01

Chemical warfare agent simulants are often used for environmental testing in place of highly toxic agents. This work sets the foundation for modeling decontamination of absorbing polymeric materials with the focus on determining relationships between agents and simulants. The correlations of agents to simulants must consider the three way interactions in the chemical-material-decontaminant system where transport and reaction occur in polymer materials. To this end, diffusion modeling of the subsurface transport of simulants and live chemical warfare agents was conducted for various polymer systems (e.g., paint coatings) with and without reaction pathways with applied decontamination. The models utilized 1D and 2D finite difference diffusion and reaction models to simulate absorption and reaction in the polymers, and subsequent flux of the chemicals out of the polymers. Experimental data including vapor flux measurements and dynamic contact angle measurements were used to determine model input parameters. Through modeling, an understanding of the relationship of simulant to live chemical warfare agent was established, focusing on vapor emission of agents and simulants from materials.

Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

Science.gov (United States)

Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

2014-09-23

Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

Modeling and optimization of CO2 capture processes by chemical absorption

International Nuclear Information System (INIS)

Neveux, Thibaut

2013-01-01

CO 2 capture processes by chemical absorption lead to a large energy penalty on efficiency of coal-fired power plants, establishing one of the main bottleneck to its industrial deployment. The objective of this thesis is the development and validation of a global methodology, allowing the precise evaluation of the potential of a given amine capture process. Characteristic phenomena of chemical absorption have been thoroughly studied and represented with state-of-the-art models. The e-UNIQUAC model has been used to describe vapor-liquid and chemical equilibria of electrolyte solutions and the model parameters have been identified for four solvents. A rate-based formulation has been adopted for the representation of chemically enhanced heat and mass transfer in columns. The absorption and stripping models have been successfully validated against experimental data from an industrial and a laboratory pilot plants. The influence of the numerous phenomena has been investigated in order to highlight the most limiting ones. A methodology has been proposed to evaluate the total energy penalty resulting from the implementation of a capture process on an advanced supercritical coal-fired power plant, including thermal and electric consumptions. Then, the simulation and process evaluation environments have been coupled with a non-linear optimization algorithm in order to find optimal operating and design parameters with respect to energetic and economic performances. This methodology has been applied to optimize five process flow schemes operating with an monoethanolamine aqueous solution at 30% by weight: the conventional flow scheme and four process modifications. The performance comparison showed that process modifications using a heat pump effect give the best gains. The use of technical-economic analysis as an evaluation criterion of a process performance, coupled with a optimization algorithm, has proved its capability to find values for the numerous operating and design

Vadose Zone Fate and Transport Simulation of Chemicals Associated with Coal Seam Gas Extraction

Science.gov (United States)

Simunek, J.; Mallants, D.; Jacques, D.; Van Genuchten, M.

2017-12-01

The HYDRUS-1D and HYDRUS (2D/3D) computer software packages are widely used finite element models for simulating the one-, and two- or three-dimensional movement of water, heat, and multiple solutes in variably-saturated media, respectively. While the standard HYDRUS models consider only the fate and transport of individual solutes or solutes subject to first-order degradation reactions, several specialized HYDRUS add-on modules can simulate far more complex biogeochemical processes. The objective of this presentation is to provide an overview of the HYDRUS models and their add-on modules, and to demonstrate applications of the software to the subsurface fate and transport of chemicals involved in coal seam gas extraction and water management operations. One application uses the standard HYDRUS model to evaluate the natural soil attenuation potential of hydraulic fracturing chemicals and their transformation products in case of an accidental release. By coupling the processes of retardation, first-order degradation and convective-dispersive transport of the biocide bronopol and its degradation products, we demonstrated how natural attenuation reduces initial concentrations by more than a factor of hundred in the top 5 cm of the vadose zone. A second application uses the UnsatChem module to explore the possible use of coal seam gas produced water for sustainable irrigation. Simulations with different irrigation waters (untreated, amended with surface water, and reverse osmosis treated) provided detailed results regarding chemical indicators of soil and plant health, notably SAR, EC and sodium concentrations. A third application uses the coupled HYDRUS-PHREEQC module to analyze trace metal transport involving cation exchange and surface complexation sorption reactions in the vadose zone leached with coal seam gas produced water following some accidental water release scenario. Results show that the main process responsible for trace metal migration is complexation of

Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

International Nuclear Information System (INIS)

Kubo, Momoji; Ando, Minako; Sakahara, Satoshi; Jung, Changho; Seki, Kotaro; Kusagaya, Tomonori; Endou, Akira; Takami, Seiichi; Imamura, Akira; Miyamoto, Akira

2004-01-01

Recently, we have proposed a new concept called 'combinatorial computational chemistry' to realize a theoretical, high-throughput screening of catalysts and materials. We have already applied our combinatorial, computational-chemistry approach, mainly based on static first-principles calculations, to various catalysts and materials systems and its applicability to the catalysts and materials design was strongly confirmed. In order to realize more effective and efficient combinatorial, computational-chemistry screening, a high-speed, chemical-reaction-dynamics simulator based on quantum-chemical, molecular-dynamics method is essential. However, to the best of our knowledge, there is no chemical-reaction-dynamics simulator, which has an enough high-speed ability to perform a high-throughput screening. In the present study, we have succeeded in the development of a chemical-reaction-dynamics simulator based on our original, tight-binding, quantum-chemical, molecular-dynamics method, which is more than 5000 times faster than the regular first-principles, molecular-dynamics method. Moreover, its applicability and effectiveness to the atomistic clarification of the methanol-synthesis dynamics at reaction temperature were demonstrated

A new general methodology for incorporating physico-chemical transformations into multi-phase wastewater treatment process models.

Science.gov (United States)

Lizarralde, I; Fernández-Arévalo, T; Brouckaert, C; Vanrolleghem, P; Ikumi, D S; Ekama, G A; Ayesa, E; Grau, P

2015-05-01

This paper introduces a new general methodology for incorporating physico-chemical and chemical transformations into multi-phase wastewater treatment process models in a systematic and rigorous way under a Plant-Wide modelling (PWM) framework. The methodology presented in this paper requires the selection of the relevant biochemical, chemical and physico-chemical transformations taking place and the definition of the mass transport for the co-existing phases. As an example a mathematical model has been constructed to describe a system for biological COD, nitrogen and phosphorus removal, liquid-gas transfer, precipitation processes, and chemical reactions. The capability of the model has been tested by comparing simulated and experimental results for a nutrient removal system with sludge digestion. Finally, a scenario analysis has been undertaken to show the potential of the obtained mathematical model to study phosphorus recovery. Copyright © 2015 Elsevier Ltd. All rights reserved.

Investigation of the fluidized bed-chemical vapor deposition (FBCVD) process using CFD-DEM method

International Nuclear Information System (INIS)

Liu Malin; Liu Rongzheng; Wen Yuanyun; Liu Bing; Shao Youlin

2014-01-01

The CFD-DEM-CVD multiscale coupling simulation concept was proposed based on the mass/momentum/energy transfer involved in the FB-CVD process. The pyrolysis process of the reaction gas in the spouted bed can be simulated by CFD method, then the concentration field and velocity field can be extracted and coupled with the particle movement behavior which can be simulated by DEM. Particle deposition process can be described by the CVD model based on particle position, velocity and neighboring gas concentration. This multiscale coupling method can be implemented in the Fluent@-EDEM@ software with their UDF (User Definition Function) and API (Application Programming Interface). Base on the multiscale coupling concept, the criterion for evaluating FB-CVD process is given. At first, the volume in the coating furnace is divided into two parts (active coating area and non-active coating area) based on simulation results of chemical pyrolysis process. Then the residence time of all particles in the active coating area can be obtained using the CFD-DEM simulation method. The residence time distribution can be used as a criterion for evaluating the gas-solid contact efficiency and operation performance of the coating furnace. At last different coating parameters of the coating furnace are compared based on the proposed criterion. And also, the future research emphasis is discussed. (author)

Emergency Evacuation of Hazardous Chemical Accidents Based on Diffusion Simulation

OpenAIRE

Jiang-Hua Zhang; Hai-Yue Liu; Rui Zhu; Yang Liu

2017-01-01

The recent rapid development of information technology, such as sensing technology, communications technology, and database, allows us to use simulation experiments for analyzing serious accidents caused by hazardous chemicals. Due to the toxicity and diffusion of hazardous chemicals, these accidents often lead to not only severe consequences and economic losses, but also traffic jams at the same time. Emergency evacuation after hazardous chemical accidents is an effective means to reduce the...

TMVOC, simulator for multiple volatile organic chemicals

International Nuclear Information System (INIS)

Pruess, Karsten; Battistelli, Alfredo

2003-01-01

TMVOC is a numerical simulator for three-phase non-isothermal flow of water, soil gas, and a multicomponent mixture of volatile organic chemicals (VOCs) in multidimensional heterogeneous porous media. It is an extension of the TOUGH2 general-purpose simulation program developed at the Lawrence Berkeley National Laboratory. TMVOC is designed for applications to contamination problems that involve hydrocarbon fuel or organic solvent spills in saturated and unsaturated zones. It can model contaminant behavior under ''natural'' environmental conditions, as well as for engineered systems, such as soil vapor extraction, groundwater pumping, or steam-assisted source remediation. TMVOC is upwards compatible with T2VOC (Falta et al., 1995) and can be initialized from T2VOC-style initial conditions. The main enhancements in TMVOC relative to T2VOC are as follows: a multicomponent mixture of volatile organic chemicals can be modeled; any and all combinations of the three phases water-oil-gas are treated; several non-condensible gases may be present; diffusion is treated in all phases in a manner that is fully coupled with phase partitioning. This paper gives a brief summary of the methodology used in TMVOC as well as highlighting some implementation issues. Simulation of a NAPL spill and subsequent remediation is discussed for a 2-D vertical section of a saturated-unsaturated flow problem

Teaching Process Simulation in Eleven Easy Lessons Using Excel and Its Tools

Science.gov (United States)

Morris, Arthur E.

The primary market driver for improving process technology is innovation, which requires a skilled and educated workforce. However, many Materials Science and Engineering departments have eliminated extractive metallurgy and chemical thermodynamics from their curricula, yet these topics contain the necessary fundamentals for process innovation. As a result, most MS&E students are ill-prepared for careers in processing. The dearth of process-oriented MS&E curricula has prompted some Universities to develop a "shared" effort to offer distance education between multiple institutions [1]. A target audience for a shared process simulation course would not only benefit students, but also be a basis for an on-line course for practicing engineers faced with new or changing career choices. To fill the gap, the basics of a process simulation course was developed in an abbreviated form as series of eleven articles and Excel workbooks published in Industrial Heating magazine between July 2012 and July 2013.

An endothermic chemical process facility coupled to a high temperature reactor. Part II: Transient simulation of accident scenarios within the chemical plant

International Nuclear Information System (INIS)

Brown, Nicholas R.; Revankar, Shripad T.

2012-01-01

Highlights: ► Seven quantitative transient case studies were analyzed in a coupled PBMR and thermochemical sulfur cycle based hydrogen plant. ► Positive power excursion in the nuclear reactor were found for helium-inlet overcoolings. ► In all cases studied the maximum fuel temperatures in the nuclear reactor were 200 K below the design basis limit. - Abstract: Hydrogen generation using a high temperature nuclear reactor as a thermal driving vector is a promising future option for energy carrier production. In this scheme, the heat from the nuclear reactor drives an endothermic water-splitting plant, via coupling, through an intermediate heat exchanger. Transient study of the operational or accident events within the coupled plant is largely absent from the literature. In this paper, seven quantitative transient case studies are analyzed. The case studies consist of: (1) feed flow failure from one section of the chemical plant to another with an accompanying parametric study of the temperature in an individual reaction chamber, (2) product flow failure (recycle) within the chemical plant, (3) rupture or explosion within the chemical plant, (4) nuclear reactor helium inlet overcooling due to a process holding tank failure, (5) helium inlet overcooling as an anticipated transient without emergency nuclear reactor shutdown, (6) total failure of the chemical plant, (7) control rod insertion in the nuclear reactor. Various parametric studies based on the magnitude of the events were also performed. The only chemical plant initiated events that caused a positive power excursion in the nuclear reactor were helium-inlet overcoolings due to process holding tank failures or reaction chamber ruptures. Even for a severe sustained overcooling, the calculated maximum fuel temperatures in the nuclear reactor were 200 K below the design basis limit. The qualitative basis for the case studies and the analysis models are summarized in part I of this paper.

Formation of iron nanoparticles and increase in iron reactivity in mineral dust during simulated cloud processing.

Science.gov (United States)

Shi, Zongbo; Krom, Michael D; Bonneville, Steeve; Baker, Alex R; Jickells, Timothy D; Benning, Liane G

2009-09-01

The formation of iron (Fe) nanoperticles and increase in Fe reactivity in mineral dust during simulated cloud processing was investigated using high-resolution microscopy and chemical extraction methods. Cloud processing of dust was experimentally simulated via an alternation of acidic (pH 2) and circumneutral conditions (pH 5-6) over periods of 24 h each on presieved (formation of Fe-rich nanoparticle aggregates, which were not found initially. Similar Fe-rich nanoparticles were also observed in wet-deposited Saharen dusts from the western Mediterranean but not in dry-deposited dust from the eastern Mediterranean. Sequential Fe extraction of the soil samples indicated an increase in the proportion of chemically reactive Fe extractable by an ascorbate solution after simulated cloud processing. In addition, the sequential extractions on the Mediterranean dust samples revealed a higher content of reactive Fe in the wet-deposited dust compared to that of the dry-deposited dust These results suggestthat large variations of pH commonly reported in aerosol and cloud waters can trigger neo-formation of nanosize Fe particles and an increase in Fe reactivity in the dust

Simulation and validation of chemical-looping combustion using ASPEN plus

Energy Technology Data Exchange (ETDEWEB)

Zhou, Ling [Research Center of Fluid Machinery Engineering and Technology, Jiangsu University, Zhenjiang 212013 (China); Department of Mechanical Engineering and Materials Science, Washington University, St. Louis, MO 63130 (United States); Zhang, Zheming; Agarwal, Ramesh K. [Department of Mechanical Engineering and Materials Science, Washington University, St. Louis, MO 63130 (United States)

2013-07-01

Laboratory-scale experimental studies have demonstrated that Chemical-Looping Combustion (CLC) is an advanced technology which holds great potential for high-efficiency low-cost carbon capture. The generated syngas in CLC is subsequently oxidized to CO2 and H2O by reaction with an oxygen carrier. In this paper, process-level models of CLC are established in ASPEN Plus code for detailed simulations. The entire CLC process, from the beginning of coal gasification to reduction and oxidation of the oxygen carrier is modeled. The heat content of each major component such as fuel and air reactors and air/flue gas heat exchangers is carefully examined. Large amount of energy is produced in the fuel reactor, but energy needs to be supplied to the air reactor. The overall performance and efficiency of the modeled CLC systems are also evaluated.

Mixing of Process Heels, Process Solutions and Recycle Streams: Small-Scale Simulant

International Nuclear Information System (INIS)

Kaplan, D.I.

2001-01-01

The overall objective of this small-scale simulant mixing study was to identify the processes within the Hanford Site River Protection Project - Waste Treatment Plant (RPP-WTP) that may generate precipitates and to identify the types of precipitates formed. This information can be used to identify where mixtures of various solutions will cause precipitation of solids, potentially causing operational problems such as fouling equipment or increasing the amount of High Level Waste glass produced. Having this information will help guide protocols for flushing or draining tanks, mixing internal recycle streams, and mixing waste tank supernates. This report contains the discussion and thermodynamic chemical speciation modeling of the raw data

Modeling and Simulation of the Sulfur-Iodine Process Coupled to a Very High-Temperature Gas-Cooled Nuclear Reactor

Energy Technology Data Exchange (ETDEWEB)

Shin, Youngjoon; Lee, Taehoon; Lee, Kiyoung; Kim, Minhwan [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2015-10-15

Hydrogen produced from water using nuclear energy will avoid both the use of fossil fuel and CO{sub 2} emission presumed to be the dominant reason for global warming. A thermo-chemical sulfur-iodine (SI) process coupled to a Very High Temperature Gas-Cooled Reactor(VHTR) is one of the most prospective hydrogen production methods that split water using nuclear energy because the SI process is suitable for large-scale hydrogen production without CO{sub 2} emission. The dynamic simulation code to evaluate the start-up behavior of the chemical reactors placed on the secondary helium loop of the SI process has been developed and partially verified using the steady state values obtained from the Aspen Plus{sup TM} Code simulation. As the start-up dynamic simulation results of the SI process coupled to the IHX, which is one of components in the VHTR system, it is expected that the integrated secondary helium loop of the SI process can be successfully and safely approach the steady state condition.

Textiles and clothing sustainability sustainable textile chemical processes

CERN Document Server

2017-01-01

This book highlights the challenges in sustainable wet processing of textiles, natural dyes, enzymatic textiles and sustainable textile finishes. Textile industry is known for its chemical processing issues and many NGO’s are behind the textile sector to streamline its chemical processing, which is the black face of clothing and fashion sector. Sustainable textile chemical processes are crucial for attaining sustainability in the clothing sector. Seven comprehensive chapters are aimed to highlight these issues in the book.

Simulation of the Fuel Reactor of a Coal-Fired Chemical Looping Combustor

Science.gov (United States)

Mahalatkar, Kartikeya; O'Brien, Thomas; Huckaby, E. David; Kuhlman, John

2009-06-01

removed from the bed and returned to the air reactor without any accompanying unburned fuel. This paper presents a simulation of the gas-particle granular flow, with heat transfer and chemical reactions, in the FR. Accurate simulation of the segregation processes, depending on particle density and size differences between the carrier and the fuel, allows the design of a reactor with the desired behavior.

Development of the CHEMTARD coupled process simulator for use in radiological assessment

International Nuclear Information System (INIS)

Liew, S.K.; Read, D.

1987-12-01

This report describes features of CHEMTARD (Chemical Transport Adsorption Redox and Decay); a directly-coupled chemical transport code, developed to aid the DOE in carrying out post-closure radiological risk assessments. The program is based on the Lawrence Berkeley code, CHEMTRN, and simulates the one-dimensional transport of aqueous chemical species by advection and/or diffusion while accounting for phase transfer by reversible precipitation-dissolution, ion-exchange or surface adsorption. New models for radioactive decay, oxidation-reduction reactions, flexible boundary conditions and multi-layered transport have significantly enhanced the ability of the code to perform coupled process calculations. Although originally developed for studies involving shallow disposal of low level wastes, the models contained in CHEMTARD are sufficiently general to allow thermodynamic treatment of chemical transport for porous flow through all saturated aquifer systems. (author)

ACTINIDE REMOVAL PROCESS SAMPLE ANALYSIS, CHEMICAL MODELING, AND FILTRATION EVALUATION

Energy Technology Data Exchange (ETDEWEB)

Martino, C.; Herman, D.; Pike, J.; Peters, T.

2014-06-05

Filtration within the Actinide Removal Process (ARP) currently limits the throughput in interim salt processing at the Savannah River Site. In this process, batches of salt solution with Monosodium Titanate (MST) sorbent are concentrated by crossflow filtration. The filtrate is subsequently processed to remove cesium in the Modular Caustic Side Solvent Extraction Unit (MCU) followed by disposal in saltstone grout. The concentrated MST slurry is washed and sent to the Defense Waste Processing Facility (DWPF) for vitrification. During recent ARP processing, there has been a degradation of filter performance manifested as the inability to maintain high filtrate flux throughout a multi-batch cycle. The objectives of this effort were to characterize the feed streams, to determine if solids (in addition to MST) are precipitating and causing the degraded performance of the filters, and to assess the particle size and rheological data to address potential filtration impacts. Equilibrium modelling with OLI Analyzer{sup TM} and OLI ESP{sup TM} was performed to determine chemical components at risk of precipitation and to simulate the ARP process. The performance of ARP filtration was evaluated to review potential causes of the observed filter behavior. Task activities for this study included extensive physical and chemical analysis of samples from the Late Wash Pump Tank (LWPT) and the Late Wash Hold Tank (LWHT) within ARP as well as samples of the tank farm feed from Tank 49H. The samples from the LWPT and LWHT were obtained from several stages of processing of Salt Batch 6D, Cycle 6, Batch 16.

Simulating gas-aerosol-cirrus interactions: Process-oriented microphysical model and applications

Directory of Open Access Journals (Sweden)

B. Kärcher

2003-01-01

Full Text Available This work describes a process-oriented, microphysical-chemical model to simulate the formation and evolution of aerosols and ice crystals under the conditions prevailing in the upper troposphere and lower stratosphere. The model can be run as a box model or along atmospheric trajectories, and considers mixing, gas phase chemistry of aerosol precursors, binary homogeneous aerosol nucleation, homogeneous and heterogeneous ice nucleation, coagulation, condensation and dissolution, gas retention during particle freezing, gas trapping in growing ice crystals, and reverse processes. Chemical equations are solved iteratively using a second order implicit integration method. Gas-particle interactions and coagulation are treated over various size structures, with fully mass conserving and non-iterative numerical solution schemes. Particle types include quinternary aqueous solutions composed of H2SO4, HNO3, HCl, and HBr with and without insoluble components, insoluble aerosol particles, and spherical or columnar ice crystals deriving from each aerosol type separately. Three case studies are discussed in detail to demonstrate the potential of the model to simulate real atmospheric processes and to highlight current research topics concerning aerosol and cirrus formation near the tropopause. Emphasis is placed on how the formation of cirrus clouds and the scavenging of nitric acid in cirrus depends on small-scale temperature fluctuations and the presence of efficient ice nuclei in the tropopause region, corroborating and partly extending the findings of previous studies.

Chemical process safety management within the Department of Energy

International Nuclear Information System (INIS)

Piatt, J.A.

1995-07-01

Although the Department of Energy (DOE) is not well known for its chemical processing activities, the DOE does have a variety of chemical processes covered under OSHA's Rule for Process Safety Management of Highly Hazardous Chemicals (the PSM Standard). DOE, like industry, is obligated to comply with the PSM Standard. The shift in the mission of DOE away from defense programs toward environmental restoration and waste management has affected these newly forming process safety management programs within DOE. This paper describes the progress made in implementing effective process safety management programs required by the PSM Standard and discusses some of the trends that have supported efforts to reduce chemical process risks within the DOE. In June of 1994, a survey of chemicals exceeding OSHA PSM or EPA Risk Management Program threshold quantities (TQs) at DOE sites found that there were 22 processes that utilized toxic or reactive chemicals over TQs; there were 13 processes involving flammable gases and liquids over TQs; and explosives manufacturing occurred at 4 sites. Examination of the survey results showed that 12 of the 22 processes involving toxic chemicals involved the use of chlorine for water treatment systems. The processes involving flammable gases and liquids were located at the Strategic Petroleum Reserve and Naval petroleum Reserve sites

PWR steam generator chemical cleaning. Phase I: solvent and process development. Volume II

International Nuclear Information System (INIS)

Larrick, A.P.; Paasch, R.A.; Hall, T.M.; Schneidmiller, D.

1979-01-01

A program to demonstrate chemical cleaning methods for removing magnetite corrosion products from the annuli between steam generator tubes and the tube support plates in vertical U-tube steam generators is described. These corrosion products have caused steam generator tube ''denting'' and in some cases have caused tube failures and support plate cracking in several PWR generating plants. Laboratory studies were performed to develop a chemical cleaning solvent and application process for demonstration cleaning of the Indian Point Unit 2 steam generators. The chemical cleaning solvent and application process were successfully pilot-tested by cleaning the secondary side of one of the Indian Point Unit 1 steam generators. Although the Indian Point Unit 1 steam generators do not have a tube denting problem, the pilot test provided for testing of the solvent and process using much of the same equipment and facilities that would be used for the Indian Point Unit 2 demonstration cleaning. The chemical solvent selected for the pilot test was an inhibited 3% citric acid-3% ascorbic acid solution. The application process, injection into the steam generator through the boiler blowdown system and agitation by nitrogen sparging, was tested in a nuclear environment and with corrosion products formed during years of steam generator operation at power. The test demonstrated that the magnetite corrosion products in simulated tube-to-tube support plate annuli can be removed by chemical cleaning; that corrosion resulting from the cleaning is not excessive; and that steam generator cleaning can be accomplished with acceptable levels of radiation exposure to personnel

Carbon dioxide capture processes: Simulation, design and sensitivity analysis

DEFF Research Database (Denmark)

Zaman, Muhammad; Lee, Jay Hyung; Gani, Rafiqul

2012-01-01

equilibrium and associated property models are used. Simulations are performed to investigate the sensitivity of the process variables to change in the design variables including process inputs and disturbances in the property model parameters. Results of the sensitivity analysis on the steady state...... performance of the process to the L/G ratio to the absorber, CO2 lean solvent loadings, and striper pressure are presented in this paper. Based on the sensitivity analysis process optimization problems have been defined and solved and, a preliminary control structure selection has been made.......Carbon dioxide is the main greenhouse gas and its major source is combustion of fossil fuels for power generation. The objective of this study is to carry out the steady-state sensitivity analysis for chemical absorption of carbon dioxide capture from flue gas using monoethanolamine solvent. First...

From cellulose to kerogen: molecular simulation of a geological process.

Science.gov (United States)

Atmani, Lea; Bichara, Christophe; Pellenq, Roland J-M; Van Damme, Henri; van Duin, Adri C T; Raza, Zamaan; Truflandier, Lionel A; Obliger, Amaël; Kralert, Paul G; Ulm, Franz J; Leyssale, Jean-Marc

2017-12-01

The process by which organic matter decomposes deep underground to form petroleum and its underlying kerogen matrix has so far remained a no man's land to theoreticians, largely because of the geological (Myears) timescale associated with the process. Using reactive molecular dynamics and an accelerated simulation framework, the replica exchange molecular dynamics method, we simulate the full transformation of cellulose into kerogen and its associated fluid phase under prevailing geological conditions. We observe in sequence the fragmentation of the cellulose crystal and production of water, the development of an unsaturated aliphatic macromolecular phase and its aromatization. The composition of the solid residue along the maturation pathway strictly follows what is observed for natural type III kerogen and for artificially matured samples under confined conditions. After expulsion of the fluid phase, the obtained microporous kerogen possesses the structure, texture, density, porosity and stiffness observed for mature type III kerogen and a microporous carbon obtained by saccharose pyrolysis at low temperature. As expected for this variety of precursor, the main resulting hydrocarbon is methane. The present work thus demonstrates that molecular simulations can now be used to assess, almost quantitatively, such complex chemical processes as petrogenesis in fossil reservoirs and, more generally, the possible conversion of any natural product into bio-sourced materials and/or fuel.

Coal gasification by indirect heating in a single moving bed reactor: Process development & simulation

Directory of Open Access Journals (Sweden)

Junaid Akhlas

2015-10-01

Full Text Available In this work, the development and simulation of a new coal gasification process with indirect heat supply is performed. In this way, the need of pure oxygen production as in a conventional gasification process is avoided. The feasibility and energetic self-sufficiency of the proposed processes are addressed. To avoid the need of Air Separation Unit, the heat required by gasification reactions is supplied by the combustion flue gases, and transferred to the reacting mixture through a bayonet heat exchanger installed inside the gasifier. Two alternatives for the flue gas generation have been investigated and compared. The proposed processes are modeled using chemical kinetics validated on experimental gasification data by means of a standard process simulator (Aspen PlusTM, integrated with a spreadsheet for the modeling of a special type of heat exchanger. Simulation results are presented and discussed for proposed integrated process schemes. It is shown that they do not need external energy supply and ensure overall efficiencies comparable to conventional processes while producing syngas with lower content of carbon dioxide.

Development of capability for microtopography-resolving simulations of hydrologic processes in permafrost affected regions

Science.gov (United States)

Painter, S.; Moulton, J. D.; Berndt, M.; Coon, E.; Garimella, R.; Lewis, K. C.; Manzini, G.; Mishra, P.; Travis, B. J.; Wilson, C. J.

2012-12-01

The frozen soils of the Arctic and subarctic regions contain vast amounts of stored organic carbon. This carbon is vulnerable to release to the atmosphere as temperatures warm and permafrost degrades. Understanding the response of the subsurface and surface hydrologic system to degrading permafrost is key to understanding the rate, timing, and chemical form of potential carbon releases to the atmosphere. Simulating the hydrologic system in degrading permafrost regions is challenging because of the potential for topographic evolution and associated drainage network reorganization as permafrost thaws and massive ground ice melts. The critical process models required for simulating hydrology include subsurface thermal hydrology of freezing/thawing soils, thermal processes within ice wedges, mechanical deformation processes, overland flow, and surface energy balances including snow dynamics. A new simulation tool, the Arctic Terrestrial Simulator (ATS), is being developed to simulate these coupled processes. The computational infrastructure must accommodate fully unstructured grids that track evolving topography, allow accurate solutions on distorted grids, provide robust and efficient solutions on highly parallel computer architectures, and enable flexibility in the strategies for coupling among the various processes. The ATS is based on Amanzi (Moulton et al. 2012), an object-oriented multi-process simulator written in C++ that provides much of the necessary computational infrastructure. Status and plans for the ATS including major hydrologic process models and validation strategies will be presented. Highly parallel simulations of overland flow using high-resolution digital elevation maps of polygonal patterned ground landscapes demonstrate the feasibility of the approach. Simulations coupling three-phase subsurface thermal hydrology with a simple thaw-induced subsidence model illustrate the strong feedbacks among the processes. D. Moulton, M. Berndt, M. Day, J

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

Energy Technology Data Exchange (ETDEWEB)

Fischer, Sean A.; Apra, Edoardo; Govind, Niranjan; Hess, Wayne P.; El-Khoury, Patrick Z.

2017-02-03

Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect single molecule SERS spectra and selection rules is a challenging task, and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultrasensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4’-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag20). This affects our simulated single molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag20-DMS system are used to illustrate both concepts in light of recent experimental results.

Effect of Wegener-Bergeron-Findeisen Process to Black Carbon Simulation

Science.gov (United States)

Qi, Ling; Li, Qinbin; He, Cenlin; Wang, Xin; Huang, Jianping

2016-04-01

We systematically investigated the effect of Wegener-Bergeron-Findeisen (WBF) process to black carbon (BC) simulation by a global 3D chemical transport model GEOS-Chem constrained by measurements of BC scavenging efficiencies, concentration in air, deposition fluxes, concentration in snow and washout ratios. Including effect of WBF process reduces the annual mean BC scavenging efficiencies (the ratio of BC in cloud droplets to total BC) at all altitudes by 43-76% in the Arctic. For mid latitude BC scavenging efficiencies decrease by 8-22%, 23-39%, and 41-50% in lower (0-2 km), middle (2-5 km) and upper troposphere (5-10 km), respectively. Simulated BC in air in the Arctic and at mid altitude (˜4 km) in mid latitude increases by ˜40%, and the discrepancy reduces from -65% to -30%. Simulated median BC in snow decreases from 25.7 to 22.4 ng g-1, by 15% in mid latitude and increases from 8.7 to 11.0 ng g-1, by 26% in the Arctic and the comparison with observations improves. The model overestimates washout ratios (ratio of BC in fresh snow/rain to BC in surface air) at most of the sites by up to a factor of 165. With effect of WBF process included, the discrepancy decreases to a factor of 72. The simulated BC burden increases from 0.22 to 0.35 mg m-2 yr-1 when effect of WBF process is included, partly explains the scaled up of BC burden in Bond et al., 2013. Moreover, burden above 5 km increases from 22% to 27% when WBF process is included, indicating a higher forcing efficiency. We also found that BC simulation is insensitive to the temperature criteria between mixed phase clouds and ice clouds. The simulated BC burden is the same when the temperature is set as -15° C and -25° C. This study also suggests that more observations are needed to better distinguish riming dominated and WBF dominated conditions and better parameterize BC scavenging efficiency under the two conditions.

Chemomics-based marker compounds mining and mimetic processing for exploring chemical mechanisms in traditional processing of herbal medicines, a continuous study on Rehmanniae Radix.

Science.gov (United States)

Zhou, Li; Xu, Jin-Di; Zhou, Shan-Shan; Shen, Hong; Mao, Qian; Kong, Ming; Zou, Ye-Ting; Xu, Ya-Yun; Xu, Jun; Li, Song-Lin

2017-12-29

Exploring processing chemistry, in particular the chemical transformation mechanisms involved, is a key step to elucidate the scientific basis in traditional processing of herbal medicines. Previously, taking Rehmanniae Radix (RR) as a case study, the holistic chemome (secondary metabolome and glycome) difference between raw and processed RR was revealed by integrating hyphenated chromatographic techniques-based targeted glycomics and untargeted metabolomics. Nevertheless, the complex chemical transformation mechanisms underpinning the holistic chemome variation in RR processing remain to be extensively clarified. As a continuous study, here a novel strategy by combining chemomics-based marker compounds mining and mimetic processing is proposed for further exploring the chemical mechanisms involved in herbal processing. First, the differential marker compounds between raw and processed herbs were rapidly discovered by untargeted chemomics-based mining approach through multivariate statistical analysis of the chemome data obtained by integrated metabolomics and glycomics analysis. Second, the marker compounds were mimetically processed under the simulated physicochemical conditions as in the herb processing, and the final reaction products were chemically characterized by targeted chemomics-based mining approach. Third, the main chemical transformation mechanisms involved were clarified by linking up the original marker compounds and their mimetic processing products. Using this strategy, a set of differential marker compounds including saccharides, glycosides and furfurals in raw and processed RR was rapidly found, and the major chemical mechanisms involved in RR processing were elucidated as stepwise transformations of saccharides (polysaccharides, oligosaccharides and monosaccharides) and glycosides (iridoid glycosides and phenethylalcohol glycosides) into furfurals (glycosylated/non-glycosylated hydroxymethylfurfurals) by deglycosylation and/or dehydration. The

Quantifying chemical uncertainties in simulations of the ISM

Science.gov (United States)

Glover, Simon

2018-06-01

The ever-increasing power of large parallel computers now makes it possible to include increasingly sophisticated chemical models in three-dimensional simulations of the interstellar medium (ISM). This allows us to study the role that chemistry plays in the thermal balance of a realistically-structured, turbulent ISM, as well as enabling us to generated detailed synthetic observations of important atomic or molecular tracers. However, one major constraint on the accuracy of these models is the accuracy with which the input chemical rate coefficients are known. Uncertainties in these chemical rate coefficients inevitably introduce uncertainties into the model predictions. In this talk, I will review some of the methods we can use to quantify these uncertainties and to identify the key reactions where improved chemical data is most urgently required. I will also discuss a few examples, ranging from the local ISM to the high-redshift universe.

Simulation of the chemical stage in water radiolysis with the help of Continuous Petri nets

International Nuclear Information System (INIS)

Barilla, J.; Lokajíček, M.V.; Pisaková, H.; Simr, P.

2014-01-01

The final biological effect of ionizing particles may be influenced often strongly by some chemical substances present in cells during irradiation by low-LET radiation. It may occur during the chemical stage of the given process, due to chemical reactions of radicals running in the given process. However, the whole chemical process may be hardly described sufficiently with the help of the usual approach based on the deterministic diffusion-kinetic computations and the stochastic Monte-Carlo simulations. We have proposed already earlier a model describing the processes (i.e., the combined effect of cluster diffusion and chemical reactions) running in individual radical clusters that might be responsible for corresponding damages of DNA molecules (i.e., formation of DSBs). Now a further generalization of the given model (using Continuous Petri nets) will be presented that makes it possible to characterize more detailed behavior of individual radicals in corresponding clusters, which might be useful especially for low-LET radiation when individual radical clusters meet a DNA molecule at different time intervals after their formation; the decreasing presence of individual radicals in corresponding clusters being established. In this paper we shall focus on the design of the corresponding mathematical model and its application; the comparison of corresponding results with experimental data obtained in the case of deoxygenated system will be presented. - Highlights: • Creation of the mathematical model. • Realization of the model with the help of Continuous Petri nets. • Obtain the time dependence of changes in the concentration of radicals

Simulation of salt production process

Science.gov (United States)

Muraveva, E. A.

2017-10-01

In this paper an approach to the use of simulation software iThink to simulate the salt production system has been proposed. The dynamic processes of the original system are substituted by processes simulated in the abstract model, but in compliance with the basic rules of the original system, which allows one to accelerate and reduce the cost of the research. As a result, a stable workable simulation model was obtained that can display the rate of the salt exhaustion and many other parameters which are important for business planning.

Conceptual Chemical Process Design for Sustainability.

Science.gov (United States)

This chapter examines the sustainable design of chemical processes, with a focus on conceptual design, hierarchical and short-cut methods, and analyses of process sustainability for alternatives. The chapter describes a methodology for incorporating process sustainability analyse...

A High Performance Chemical Simulation Preprocessor and Source Code Generator, Phase I

Data.gov (United States)

National Aeronautics and Space Administration — Numerical simulations of chemical kinetics are a critical component of aerospace research, Earth systems research, and energy research. These simulations enable a...

Lasers in chemical processing

International Nuclear Information System (INIS)

Davis, J.I.

1982-01-01

The high cost of laser energy is the crucial issue in any potential laser-processing application. It is expensive relative to other forms of energy and to most bulk chemicals. We show those factors that have previously frustrated attempts to find commercially viable laser-induced processes for the production of materials. Having identified the general criteria to be satisfied by an economically successful laser process and shown how these imply the laser-system requirements, we present a status report on the uranium laser isotope separation (LIS) program at the Lawrence Livermore National Laboratory

Bitumen coating as a tool for improving the porosity and chemical stability of simulated cement-waste forms

International Nuclear Information System (INIS)

Saleh, H.M.

2010-01-01

Coating process of simulated cement-based waste form with bitumen was evaluated by performing physical and chemical experimental tests. X-ray diffraction (X-RD), Fourier transform infrared spectroscopy (FT-IR) and electron microscope investigations were applied on coated and non-coated simulated waste forms. Experimental results indicated that coating process improved the applicable properties of cement-based waste form such as porosity and leachability. Diffusion coefficients and leach indecies of coated specimens were calculated and show acceptable records. It could be stated that coating cemented waste form by bitumen emulsion, isolate the radioactive contaminants, thus reduces their back release to surrounding and in consequently save the environment proper and safe

Mesoscale simulations of shockwave energy dissipation via chemical reactions.

Science.gov (United States)

Antillon, Edwin; Strachan, Alejandro

2015-02-28

We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such chemical reactions can attenuate the shockwave and characterize how the parameters of the chemical model affect this behavior. The simulations show that the magnitude of the volume collapse and velocity at which the chemistry propagates are critical to weaken the shock, whereas the energetics in the reactions play only a minor role. Shock loading results in transient states where the material is away from local equilibrium and, interestingly, chemical reactions can nucleate under such non-equilibrium states. Thus, the timescales for equilibration between the various degrees of freedom in the material affect the shock-induced chemistry and its ability to attenuate the propagating shock.

Development and new applications of quantum chemical simulation methodology

International Nuclear Information System (INIS)

Weiss, A. K. H.

2012-01-01

The Division of Theoretical Chemistry at the University of Innsbruck is focused on the study of chemical compounds in aqueous solution, in terms of mainly hybrid quantum mechanical / molecular mechanical molecular dynamics simulations (QM/MM MD). Besides the standard means of data analysis employed for such simulations, this study presents several advanced and capable algorithms for the description of structural and dynamic properties of the simulated species and its hydration. The first part of this thesis further presents selected exemplary simulations, in particular a comparative study of Formamide and N-methylformamide, Guanidinium, and Urea. An included review article further summarizes the major advances of these studies. The computer programs developed in the course of this thesis are by now well established in the research field. The second part of this study presents the theory and a development guide for a quantum chemical program, QuMuLuS, that is by now used as a QM program for recent QM/MM simulations at the division. In its course, this part presents newly developed algorithms for electron integral evaluation and point charge embedding. This program is validated in terms of benchmark computations. The associated theory is presented on a detailed level, to serve as a source for contemporary and future studies in the division. In the third and final part, further investigations of related topics are addressed. This covers additional schemes of molecular simulation analysis, new software, as well as a mathematical investigation of a non-standard two-electron integral. (author)

New chemical-DSMC method in numerical simulation of axisymmetric rarefied reactive flow

Science.gov (United States)

Zakeri, Ramin; Kamali Moghadam, Ramin; Mani, Mahmoud

2017-04-01

The modified quantum kinetic (MQK) chemical reaction model introduced by Zakeri et al. is developed for applicable cases in axisymmetric reactive rarefied gas flows using the direct simulation Monte Carlo (DSMC) method. Although, the MQK chemical model uses some modifications in the quantum kinetic (QK) method, it also employs the general soft sphere collision model and Stockmayer potential function to properly select the collision pairs in the DSMC algorithm and capture both the attraction and repulsion intermolecular forces in rarefied gas flows. For assessment of the presented model in the simulation of more complex and applicable reacting flows, first, the air dissociation is studied in a single cell for equilibrium and non-equilibrium conditions. The MQK results agree well with the analytical and experimental data and they accurately predict the characteristics of the rarefied flowfield with chemical reaction. To investigate accuracy of the MQK chemical model in the simulation of the axisymmetric flow, air dissociation is also assessed in an axial hypersonic flow around two geometries, the sphere as a benchmark case and the blunt body (STS-2) as an applicable test case. The computed results including the transient, rotational and vibrational temperatures, species concentration in the stagnation line, and also the heat flux and pressure coefficient on the surface are compared with those of the other chemical methods like the QK and total collision energy (TCE) models and available analytical and experimental data. Generally, the MQK chemical model properly simulates the chemical reactions and predicts flowfield characteristics more accurate rather than the typical QK model. Although in some cases, results of the MQK approaches match with those of the TCE method, the main point is that the MQK does not need any experimental data or unrealistic assumption of specular boundary condition as used in the TCE method. Another advantage of the MQK model is the

A Synthetic Method for Atmospheric Diffusion Simulation and Environmental Impact Assessment of Accidental Pollution in the Chemical Industry in a WEBGIS Context

Directory of Open Access Journals (Sweden)

Haochen Ni

2014-09-01

Full Text Available The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.

A Synthetic Method for Atmospheric Diffusion Simulation and Environmental Impact Assessment of Accidental Pollution in the Chemical Industry in a WEBGIS Context

Science.gov (United States)

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-01-01

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents. PMID:25198686

A synthetic method for atmospheric diffusion simulation and environmental impact assessment of accidental pollution in the chemical industry in a WEBGIS context.

Science.gov (United States)

Ni, Haochen; Rui, Yikang; Wang, Jiechen; Cheng, Liang

2014-09-05

The chemical industry poses a potential security risk to factory personnel and neighboring residents. In order to mitigate prospective damage, a synthetic method must be developed for an emergency response. With the development of environmental numeric simulation models, model integration methods, and modern information technology, many Decision Support Systems (DSSs) have been established. However, existing systems still have limitations, in terms of synthetic simulation and network interoperation. In order to resolve these limitations, the matured simulation model for chemical accidents was integrated into the WEB Geographic Information System (WEBGIS) platform. The complete workflow of the emergency response, including raw data (meteorology information, and accident information) management, numeric simulation of different kinds of accidents, environmental impact assessments, and representation of the simulation results were achieved. This allowed comprehensive and real-time simulation of acute accidents in the chemical industry. The main contribution of this paper is that an organizational mechanism of the model set, based on the accident type and pollutant substance; a scheduling mechanism for the parallel processing of multi-accident-type, multi-accident-substance, and multi-simulation-model; and finally a presentation method for scalar and vector data on the web browser on the integration of a WEB Geographic Information System (WEBGIS) platform. The outcomes demonstrated that this method could provide effective support for deciding emergency responses of acute chemical accidents.

Experimental Investigation and High Resolution Simulation of In-Situ Combustion Processes

Energy Technology Data Exchange (ETDEWEB)

Margot Gerritsen; Tony Kovscek

2008-04-30

This final technical report describes work performed for the project 'Experimental Investigation and High Resolution Numerical Simulator of In-Situ Combustion Processes', DE-FC26-03NT15405. In summary, this work improved our understanding of in-situ combustion (ISC) process physics and oil recovery. This understanding was translated into improved conceptual models and a suite of software algorithms that extended predictive capabilities. We pursued experimental, theoretical, and numerical tasks during the performance period. The specific project objectives were (i) identification, experimentally, of chemical additives/injectants that improve combustion performance and delineation of the physics of improved performance, (ii) establishment of a benchmark one-dimensional, experimental data set for verification of in-situ combustion dynamics computed by simulators, (iii) develop improved numerical methods that can be used to describe in-situ combustion more accurately, and (iv) to lay the underpinnings of a highly efficient, 3D, in-situ combustion simulator using adaptive mesh refinement techniques and parallelization. We believe that project goals were met and exceeded as discussed.

Coupled Thermo-Hydro-Mechanical-Chemical Modeling of Water Leak-Off Process during Hydraulic Fracturing in Shale Gas Reservoirs

Directory of Open Access Journals (Sweden)

Fei Wang

2017-11-01

Full Text Available The water leak-off during hydraulic fracturing in shale gas reservoirs is a complicated transport behavior involving thermal (T, hydrodynamic (H, mechanical (M and chemical (C processes. Although many leak-off models have been published, none of the models fully coupled the transient fluid flow modeling with heat transfer, chemical-potential equilibrium and natural-fracture dilation phenomena. In this paper, a coupled thermo-hydro-mechanical-chemical (THMC model based on non-equilibrium thermodynamics, hydrodynamics, thermo-poroelastic rock mechanics, and non-isothermal chemical-potential equations is presented to simulate the water leak-off process in shale gas reservoirs. The THMC model takes into account a triple-porosity medium, which includes hydraulic fractures, natural fractures and shale matrix. The leak-off simulation with the THMC model involves all the important processes in this triple-porosity medium, including: (1 water transport driven by hydraulic, capillary, chemical and thermal osmotic convections; (2 gas transport induced by both hydraulic pressure driven convection and adsorption; (3 heat transport driven by thermal convection and conduction; and (4 natural-fracture dilation considered as a thermo-poroelastic rock deformation. The fluid and heat transport, coupled with rock deformation, are described by a set of partial differential equations resulting from the conservation of mass, momentum, and energy. The semi-implicit finite-difference algorithm is proposed to solve these equations. The evolution of pressure, temperature, saturation and salinity profiles of hydraulic fractures, natural fractures and matrix is calculated, revealing the multi-field coupled water leak-off process in shale gas reservoirs. The influences of hydraulic pressure, natural-fracture dilation, chemical osmosis and thermal osmosis on water leak-off are investigated. Results from this study are expected to provide a better understanding of the

Fault detection in nonlinear chemical processes based on kernel entropy component analysis and angular structure

Energy Technology Data Exchange (ETDEWEB)

Jiang, Qingchao; Yan, Xuefeng; Lv, Zhaomin; Guo, Meijin [East China University of Science and Technology, Shanghai (China)

2013-06-15

Considering that kernel entropy component analysis (KECA) is a promising new method of nonlinear data transformation and dimensionality reduction, a KECA based method is proposed for nonlinear chemical process monitoring. In this method, an angle-based statistic is designed because KECA reveals structure related to the Renyi entropy of input space data set, and the transformed data sets are produced with a distinct angle-based structure. Based on the angle difference between normal status and current sample data, the current status can be monitored effectively. And, the confidence limit of the angle-based statistics is determined by kernel density estimation based on sample data of the normal status. The effectiveness of the proposed method is demonstrated by case studies on both a numerical process and a simulated continuous stirred tank reactor (CSTR) process. The KECA based method can be an effective method for nonlinear chemical process monitoring.

Fault detection in nonlinear chemical processes based on kernel entropy component analysis and angular structure

International Nuclear Information System (INIS)

Jiang, Qingchao; Yan, Xuefeng; Lv, Zhaomin; Guo, Meijin

2013-01-01

Considering that kernel entropy component analysis (KECA) is a promising new method of nonlinear data transformation and dimensionality reduction, a KECA based method is proposed for nonlinear chemical process monitoring. In this method, an angle-based statistic is designed because KECA reveals structure related to the Renyi entropy of input space data set, and the transformed data sets are produced with a distinct angle-based structure. Based on the angle difference between normal status and current sample data, the current status can be monitored effectively. And, the confidence limit of the angle-based statistics is determined by kernel density estimation based on sample data of the normal status. The effectiveness of the proposed method is demonstrated by case studies on both a numerical process and a simulated continuous stirred tank reactor (CSTR) process. The KECA based method can be an effective method for nonlinear chemical process monitoring

Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

Science.gov (United States)

Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

2018-06-13

An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

Simulation of the evolution of fused silica's surface defect during wet chemical etching

Science.gov (United States)

Liu, Taixiang; Yang, Ke; Li, Heyang; Yan, Lianghong; Yuan, Xiaodong; Yan, Hongwei

2017-08-01

Large high-power-laser facility is the basis for achieving inertial confinement fusion, one of whose missions is to make fusion energy usable in the near future. In the facility, fused silica optics plays an irreplaceable role to conduct extremely high-intensity laser to fusion capsule. But the surface defect of fused silica is a major obstacle limiting the output power of the large laser facility and likely resulting in the failure of ignition. To mitigate, or event to remove the surface defect, wet chemical etching has been developed as a practical way. However, how the surface defect evolves during wet chemical etching is still not clearly known so far. To address this problem, in this work, the three-dimensional model of surface defect is built and finite difference time domain (FDTD) method is developed to simulate the evolution of surface defect during etching. From the simulation, it is found that the surface defect will get smooth and result in the improvement of surface quality of fused silica after etching. Comparatively, surface defects (e.g. micro-crack, scratch, series of pinholes, etc.) of a typical fused silica at different etching time are experimentally measured. It can be seen that the simulation result agrees well with the result of experiment, indicating the FDTD method is valid for investigating the evolution of surface defect during etching. With the finding of FDTD simulation, one can optimize the treatment process of fused silica in practical etching or even to make the initial characterization of surface defect traceable.

Modeling of an improved chemical vapor infiltration process for ceramic composites fabrication

International Nuclear Information System (INIS)

Tai, N.H.; Chou, T.W.

1990-01-01

A quasi-steady-state approach is applied to model the pressure-driven, temperature-gradient chemical vapor infiltration (improved CVI process) for ceramic matrix composites fabrication. The deposited matrix in this study is SiC which is converted from the thermal decomposition of methyltrichlorosilane gas under excess hydrogen. A three-dimensional unit cell is adopted to simulate the spatial arrangements of reinforcements in discontinuous fiber mats and three-dimensionally woven fabrics. The objectives of this paper are to predict the temperature and density distributions in a fibrous preform during processing, the advancement of the solidified front, the total fabrication period, and the vapor inlet pressure variation for maintaining a constant flow rate

Defense Waste Processing Facility Process Simulation Package Life Cycle

International Nuclear Information System (INIS)

Reuter, K.

1991-01-01

The Defense Waste Processing Facility (DWPF) will be used to immobilize high level liquid radioactive waste into safe, stable, and manageable solid form. The complexity and classification of the facility requires that a performance based operator training to satisfy Department of Energy orders and guidelines. A major portion of the training program will be the application and utilization of Process Simulation Packages to assist in training the Control Room Operators on the fluctionality of the process and the application of the Distribution Control System (DCS) in operating and managing the DWPF process. The packages are being developed by the DWPF Computer and Information Systems Simulation Group. This paper will describe the DWPF Process Simulation Package Life Cycle. The areas of package scope, development, validation, and configuration management will be reviewed and discussed in detail

Simulating the Fate and Transport of Coal Seam Gas Chemicals in Variably-Saturated Soils Using HYDRUS

Directory of Open Access Journals (Sweden)

Dirk Mallants

2017-05-01

Full Text Available The HYDRUS-1D and HYDRUS (2D/3D computer software packages are widely used finite element models for simulating the one-, and two- or three-dimensional movement of water, heat, and multiple solutes in variably-saturated media, respectively. While the standard HYDRUS models consider only the fate and transport of individual solutes or solutes subject to first-order degradation reactions, several specialized HYDRUS add-on modules can simulate far more complex biogeochemical processes. The objective of this paper is to provide a brief overview of the HYDRUS models and their add-on modules, and to demonstrate possible applications of the software to the subsurface fate and transport of chemicals involved in coal seam gas extraction and water management operations. One application uses the standard HYDRUS model to evaluate the natural soil attenuation potential of hydraulic fracturing chemicals and their transformation products in case of an accidental release. By coupling the processes of retardation, first-order degradation and convective-dispersive transport of the biocide bronopol and its degradation products, we demonstrated how natural attenuation reduces initial concentrations by more than a factor of hundred in the top 5 cm of the soil. A second application uses the UnsatChem module to explore the possible use of coal seam gas produced water for sustainable irrigation. Simulations with different irrigation waters (untreated, amended with surface water, and reverse osmosis treated provided detailed results regarding chemical indicators of soil and plant health, notably SAR, EC and sodium concentrations. A third application uses the HP1 module to analyze trace metal transport involving cation exchange and surface complexation sorption reactions in a soil leached with coal seam gas produced water following some accidental water release scenario. Results show that the main process responsible for trace metal migration in soil is complexation of

Business process simulation revisited

NARCIS (Netherlands)

Aalst, van der W.M.P.; Barjis, J.

2010-01-01

Computer simulation attempts to "mimic" real-life or hypothetical behavior on a computer to see how processes or systems can be improved and to predict their performance under different circumstances. Simulation has been successfully applied in many disciplines and is considered to be a relevant and

Computational fluid dynamics simulation for chemical looping combustion of coal in a dual circulation fluidized bed

International Nuclear Information System (INIS)

Su, Mingze; Zhao, Haibo; Ma, Jinchen

2015-01-01

Highlights: • CFD simulation of a 5 kW_t_h CLC reactor of coal was conducted. • Gas leakage, flow pattern and combustion efficiency of the reactor was analyzed. • Optimal condition was achieved based on operation characteristics understanding. - Abstract: A dual circulation fluidized bed system is widely accepted for chemical looping combustion (CLC) for enriching CO_2 from the utilization of fossil fuels. Due to the limitations of the measurement, the details of multiphase reactive flows in the interconnected fluidized bed reactors are difficult to obtain. Computational Fluid Dynamics (CFD) simulation provides a promising method to understand the hydrodynamics, chemical reaction, and heat and mass transfers in CLC reactors, which are very important for the rational design, optimal operation, and scaling-up of the CLC system. In this work, a 5 kW_t_h coal-fired CLC dual circulation fluidized bed system, which was developed by our research group, was first simulated for understanding gas leakage, flow pattern and combustion efficiency. The simulation results achieved good agreement with the experimental measurements, which validates the simulation model. Subsequently, to improve the combustion efficiency, a new operation condition was simulated by increasing the reactor temperature and decreasing the coal feeding. An improvement in the combustion efficiency was attained, and the simulation results for the new operation condition were also validated by the experimental measurements in the same CLC combustor. All of the above processes demonstrated the validity and usefulness of the simulation results to improve the CLC reactor operation.

Chemical reagent and process for refuse disposal

International Nuclear Information System (INIS)

Somerville, R.B.; Fan, L.T.

1989-01-01

A process for treating refuse by mixing them with a reactive chemical and a puzzolana-type material. Said chemical includes a retarding agent which modifies the viscosity and an accelerating agent. (author)

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

Science.gov (United States)

Bai, Shirong; Skodje, Rex T

2017-08-17

A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

MRI of chemical reactions and processes.

Science.gov (United States)

Britton, Melanie M

2017-08-01

As magnetic resonance imaging (MRI) can spatially resolve a wealth of molecular information available from nuclear magnetic resonance (NMR), it is able to non-invasively visualise the composition, properties and reactions of a broad range of spatially-heterogeneous molecular systems. Hence, MRI is increasingly finding applications in the study of chemical reactions and processes in a diverse range of environments and technologies. This article will explain the basic principles of MRI and how it can be used to visualise chemical composition and molecular properties, providing an overview of the variety of information available. Examples are drawn from the disciplines of chemistry, chemical engineering, environmental science, physics, electrochemistry and materials science. The review introduces a range of techniques used to produce image contrast, along with the chemical and molecular insight accessible through them. Methods for mapping the distribution of chemical species, using chemical shift imaging or spatially-resolved spectroscopy, are reviewed, as well as methods for visualising physical state, temperature, current density, flow velocities and molecular diffusion. Strategies for imaging materials with low signal intensity, such as those containing gases or low sensitivity nuclei, using compressed sensing, para-hydrogen or polarisation transfer, are discussed. Systems are presented which encapsulate the diversity of chemical and physical parameters observable by MRI, including one- and two-phase flow in porous media, chemical pattern formation, phase transformations and hydrodynamic (fingering) instabilities. Lastly, the emerging area of electrochemical MRI is discussed, with studies presented on the visualisation of electrochemical deposition and dissolution processes during corrosion and the operation of batteries, supercapacitors and fuel cells. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

Low temperature radio-chemical energy conversion processes

International Nuclear Information System (INIS)

Gomberg, H.J.

1986-01-01

This patent describes a radio-chemical method of converting radiated energy into chemical energy form comprising the steps of: (a) establishing a starting chemical compound in the liquid phase that chemically reacts endothermically to radiation and heat energy to produce a gaseous and a solid constituent of the compound, (b) irradiating the compound in its liquid phase free of solvents to chemically release therefrom in response to the radiation the gaseous and solid constituents, (c) physically separating the solid and gaseous phase constituents from the liquid, and (d) chemically processing the constituents to recover therefrom energy stored therein by the irradiation step (b)

A Study of the arsenic profiles in NMOS by using chemical etching and simulation

International Nuclear Information System (INIS)

Jung, Won-Chae; Lee, Kil-Dong

2004-01-01

For integrated semiconductor devices, the one-, two-, and three-dimensional impurity distributions are very important for the analyzing the devices. The one-dimensional arsenic profiles were measured by using secondary ion mass spectroscopy (SIMS), and simulation data were obtained by using the TSUPREM4 and UT-Marlowe programs. The two-dimensional profiles of arsenic were directly measured by using the chemical etching-method, and the measured 2D profiles were compared with simulation data obtained from TSUPREM4. A Taurus simulation tool was used to obtain the 3D arsenic profiles. The simulated data of UT-Marlowe in 1D agreed very well with the SIMS data. The measured two-dimensional transmission electron microscope (TEM) data obtained by using the chemical etching-method matched very well with the results of the TSUPREM4 simulation. The chemical etching and the TEM measurement methods demonstrated and visualized the two-dimensional impurity distributions and structures of the devices.

NUMERICAL SIMULATION OF TOXIC CHEMICAL DISPERSION AFTER ACCIDENT AT RAILWAY

Directory of Open Access Journals (Sweden)

M. M. Biliaiev

2016-04-01

Full Text Available Purpose. This research focuses on the development of an applied numerical model to calculate the dynamics of atmospheric pollution in the emission of dangerous chemical substances in the event of transportation by railway. Methodology. For the numerical simulation of transport process of the dangerous chemical substance in the atmosphere the equation of convection-diffusion pollutant transport is used. This equation takes into account the effect of wind, atmospheric diffusion, the power of emission source, as well as the movement of the source of emission (depressurized tank on the process of pollutant dispersion. When carrying out computing experiment one also takes into account the profile of the speed of the wind flow. For the numerical integration of pollutant transport in the atmosphere implicit finite-difference splitting scheme is used. The numerical calculation is divided into four steps of splitting and at each step of splitting the unknown value of the concentration of hazardous substance is determined by the explicit running account scheme. On the basis of the numerical model it was created the code using the algorithmic language FORTRAN. One conducted the computational experiments to assess the level of air pollution near the railway station «Illarionovo» in the event of a possible accident during transportation of ammonia. Findings. The proposed model allows you to quickly calculate the air pollution after the emission of chemically hazardous substance, taking into account the motion of the emission source. The model makes it possible to determine the size of the land surface pollution zones and the amount of pollutants deposited on a specific area. Using the developed numerical model it was estimated the environmental damage near the railway station «Illarionovo». Originality. One can use the numerical model to calculate the size and intensity of the chemical contamination zones after accidents on transport. Practical value

Exact simulation of max-stable processes.

Science.gov (United States)

Dombry, Clément; Engelke, Sebastian; Oesting, Marco

2016-06-01

Max-stable processes play an important role as models for spatial extreme events. Their complex structure as the pointwise maximum over an infinite number of random functions makes their simulation difficult. Algorithms based on finite approximations are often inexact and computationally inefficient. We present a new algorithm for exact simulation of a max-stable process at a finite number of locations. It relies on the idea of simulating only the extremal functions, that is, those functions in the construction of a max-stable process that effectively contribute to the pointwise maximum. We further generalize the algorithm by Dieker & Mikosch (2015) for Brown-Resnick processes and use it for exact simulation via the spectral measure. We study the complexity of both algorithms, prove that our new approach via extremal functions is always more efficient, and provide closed-form expressions for their implementation that cover most popular models for max-stable processes and multivariate extreme value distributions. For simulation on dense grids, an adaptive design of the extremal function algorithm is proposed.

A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

Science.gov (United States)

Suzuki, Yuichi; Nagaoka, Masataka

2017-05-28

Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

Development of Computational Approaches for Simulation and Advanced Controls for Hybrid Combustion-Gasification Chemical Looping

Energy Technology Data Exchange (ETDEWEB)

Joshi, Abhinaya; Lou, Xinsheng; Neuschaefer, Carl; Chaudry, Majid; Quinn, Joseph

2012-07-31

This document provides the results of the project through September 2009. The Phase I project has recently been extended from September 2009 to March 2011. The project extension will begin work on Chemical Looping (CL) Prototype modeling and advanced control design exploration in preparation for a scale-up phase. The results to date include: successful development of dual loop chemical looping process models and dynamic simulation software tools, development and test of several advanced control concepts and applications for Chemical Looping transport control and investigation of several sensor concepts and establishment of two feasible sensor candidates recommended for further prototype development and controls integration. There are three sections in this summary and conclusions. Section 1 presents the project scope and objectives. Section 2 highlights the detailed accomplishments by project task area. Section 3 provides conclusions to date and recommendations for future work.

Economic Benefit from Progressive Integration of Scheduling and Control for Continuous Chemical Processes

Directory of Open Access Journals (Sweden)

Logan D. R. Beal

2017-12-01

Full Text Available Performance of integrated production scheduling and advanced process control with disturbances is summarized and reviewed with four progressive stages of scheduling and control integration and responsiveness to disturbances: open-loop segregated scheduling and control, closed-loop segregated scheduling and control, open-loop scheduling with consideration of process dynamics, and closed-loop integrated scheduling and control responsive to process disturbances and market fluctuations. Progressive economic benefit from dynamic rescheduling and integrating scheduling and control is shown on a continuously stirred tank reactor (CSTR benchmark application in closed-loop simulations over 24 h. A fixed horizon integrated scheduling and control formulation for multi-product, continuous chemical processes is utilized, in which nonlinear model predictive control (NMPC and continuous-time scheduling are combined.

Book of abstracts Chemical Engineering: IV All-Russian Conference on chemical engineering, All-Russian Youth Conference on chemical engineering, All-Russian school on chemical engineering for young scientists and specialists. Chemical engineering of nanomaterials. Energy- and resource-saving chemical-engineering processes and problems of their intensification. Processes and apparatuses of chemical engineering, chemical cybernetics. Ecological problems of chemical engineering and related fields

International Nuclear Information System (INIS)

Zakhodyaeva, Yu.A.; Belova, V.V.

2012-01-01

In the given volume of abstracts of the IV All-Russian Conference on chemical engineering, All-Russian Youth Conference on chemical engineering, All-Russian school on chemical engineering for young scientists and specialists (Moscow, March 18-23, 2012) there are the abstracts of the reports concerning chemical engineering of nanomaterials, energy- and resource-saving chemical-engineering processes, processes and apparatuses of chemical engineering, chemical cybernetics, ecological problems of chemical engineering and related fields. The abstracts deal with state-of-the-art and future development of theoretical and experimental investigations as well as with experience in practical realization of development works in the field of chemical engineering and relative areas [ru

Hyperplane distance neighbor clustering based on local discriminant analysis for complex chemical processes monitoring

Energy Technology Data Exchange (ETDEWEB)

Lu, Chunhong; Xiao, Shaoqing; Gu, Xiaofeng [Jiangnan University, Wuxi (China)

2014-11-15

The collected training data often include both normal and faulty samples for complex chemical processes. However, some monitoring methods, such as partial least squares (PLS), principal component analysis (PCA), independent component analysis (ICA) and Fisher discriminant analysis (FDA), require fault-free data to build the normal operation model. These techniques are applicable after the preliminary step of data clustering is applied. We here propose a novel hyperplane distance neighbor clustering (HDNC) based on the local discriminant analysis (LDA) for chemical process monitoring. First, faulty samples are separated from normal ones using the HDNC method. Then, the optimal subspace for fault detection and classification can be obtained using the LDA approach. The proposed method takes the multimodality within the faulty data into account, and thus improves the capability of process monitoring significantly. The HDNC-LDA monitoring approach is applied to two simulation processes and then compared with the conventional FDA based on the K-nearest neighbor (KNN-FDA) method. The results obtained in two different scenarios demonstrate the superiority of the HDNC-LDA approach in terms of fault detection and classification accuracy.

Hyperplane distance neighbor clustering based on local discriminant analysis for complex chemical processes monitoring

International Nuclear Information System (INIS)

Lu, Chunhong; Xiao, Shaoqing; Gu, Xiaofeng

2014-01-01

The collected training data often include both normal and faulty samples for complex chemical processes. However, some monitoring methods, such as partial least squares (PLS), principal component analysis (PCA), independent component analysis (ICA) and Fisher discriminant analysis (FDA), require fault-free data to build the normal operation model. These techniques are applicable after the preliminary step of data clustering is applied. We here propose a novel hyperplane distance neighbor clustering (HDNC) based on the local discriminant analysis (LDA) for chemical process monitoring. First, faulty samples are separated from normal ones using the HDNC method. Then, the optimal subspace for fault detection and classification can be obtained using the LDA approach. The proposed method takes the multimodality within the faulty data into account, and thus improves the capability of process monitoring significantly. The HDNC-LDA monitoring approach is applied to two simulation processes and then compared with the conventional FDA based on the K-nearest neighbor (KNN-FDA) method. The results obtained in two different scenarios demonstrate the superiority of the HDNC-LDA approach in terms of fault detection and classification accuracy

Investigating the Plasma-Assisted and Thermal Catalytic Dry Methane Reforming for Syngas Production: Process Design, Simulation and Evaluation

Directory of Open Access Journals (Sweden)

Evangelos Delikonstantis

2017-09-01

Full Text Available The growing surplus of green electricity generated by renewable energy technologies has fueled research towards chemical industry electrification. By adapting power-to-chemical concepts, such as plasma-assisted processes, cheap resources could be converted into fuels and base chemicals. However, the feasibility of those electrified processes at large scale has not been investigated yet. Thus, the current work strives to compare, for first time in the literature, plasma-assisted production of syngas, from CH4 and CO2 (dry methane reforming, with thermal catalytic dry methane reforming. Specifically, both processes are conceptually designed to deliver syngas suitable for methanol synthesis (H2/CO ≥ 2 in mole. The processes are simulated in the Aspen Plus process simulator where different process steps are investigated. Heat integration and equipment cost estimation are performed for the most promising process flow diagrams. Collectively, plasma-assisted dry methane reforming integrated with combined steam/CO2 methane reforming is an effective way to deliver syngas for methanol production. It is more sustainable than combined thermal catalytic dry methane reforming with steam methane reforming, which has also been proposed for syngas production of H2/CO ≥ 2; in the former process, 40% more CO2 is captured, while 38% less H2O is consumed per mol of syngas. Furthermore, the plasma-assisted process is less complex than the thermal catalytic one; it requires higher amount of utilities, but comparable capital investment.

Chemicals Industry New Process Chemistry Roadmap

Energy Technology Data Exchange (ETDEWEB)

none,

2000-08-01

The Materials Technology I workshop was held in November 1998 to address future research needs for materials technology that will support the chemical industry. Areas covered included disassembly, recovery, reuse and renewable technology; new materials; and materials measurement and characterization. The Materials Technology II workshop was held in September 1999 and covered additives, modeling and prediction and an additional segment on new materials. Materials Technology Institute (MTI) for the Chemical Process Industries, Inc. and Air Products & Chemicals lead the workshops. The Materials Technology Roadmap presents the results from both workshops.

Chemical composition analysis of simulated waste glass T10-G-16A

Energy Technology Data Exchange (ETDEWEB)

Fox, K. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2015-08-01

In this report, SRNL provides chemical composition analyses of a simulated LAW glass designated T10-G-16A.The measured chemical composition data are reported and compared with the targeted values for each component. No issues were identified in reviewing the analytical data.

Simulation and Optimization of Foam EOR Processes

NARCIS (Netherlands)

Namdar Zanganeh, M.

2011-01-01

Chemical enhanced oil recovery (EOR) is relatively expensive due to the high cost of the injected chemicals such as surfactants. Excessive use of these chemicals leads to processes that are not economically feasible. Therefore, optimizing the volume of these injected chemicals is of extreme

Stereodynamics: From elementary processes to macroscopic chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Kasai, Toshio [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Che, Dock-Chil [Graduate School of Science, Department of Chemistry, Osaka University, Toyonaka, 560-0043 Osaka (Japan); Tsai, Po-Yu [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Lin, King-Chuen [Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 106, Taiwan (China); Palazzetti, Federico [Scuola Normale Superiore, Pisa (Italy); Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Aquilanti, Vincenzo [Dipartimento di Chimica Biologia e Biotecnologie, Università di Perugia, 06123 Perugia (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Roma (Italy); Instituto de Fisica, Universidade Federal da Bahia, Salvador (Brazil)

2015-12-31

This paper aims at discussing new facets on stereodynamical behaviors in chemical reactions, i.e. the effects of molecular orientation and alignment on reactive processes. Further topics on macroscopic processes involving deviations from Arrhenius behavior in the temperature dependence of chemical reactions and chirality effects in collisions are also discussed.

Improving Chemical EOR Simulations and Reducing the Subsurface Uncertainty Using Downscaling Conditioned to Tracer Data

KAUST Repository

Torrealba, Victor A.

2017-10-02

Recovery mechanisms are more likely to be influenced by grid-block size and reservoir heterogeneity in Chemical EOR (CEOR) than in conventional Water Flood (WF) simulations. Grid upscaling based on single-phase flow is a common practice in WF simulation models, where simulation grids are coarsened to perform history matching and sensitivity analyses within affordable computational times. This coarse grid resolution (typically about 100 ft.) could be sufficient in WF, however, it usually fails to capture key physical mechanisms in CEOR. In addition to increased numerical dispersion in coarse models, these models tend to artificially increase the level of mixing between the fluids and may not have enough resolution to capture different length scales of geological features to which EOR processes can be highly sensitive. As a result of which, coarse models usually overestimate the sweep efficiency, and underestimate the displacement efficiency. Grid refinement (simple downscaling) can resolve artificial mixing but appropriately re-creating the fine-scale heterogeneity, without degrading the history-match conducted on the coarse-scale, remains a challenge. Because of the difference in recovery mechanisms involved in CEOR, such as miscibility and thermodynamic phase split, the impact of grid downscaling on CEOR simulations is not well understood. In this work, we introduce a geostatistical downscaling method conditioned to tracer data to refine a coarse history-matched WF model. This downscaling process is necessary for CEOR simulations when the original (fine) earth model is not available or when major disconnects occur between the original earth model and the history-matched coarse WF model. The proposed downscaling method is a process of refining the coarse grid, and populating the relevant properties in the newly created finer grid cells. The method considers the values of rock properties in the coarse grid as hard data, and the corresponding variograms and property

Reflow process stabilization by chemical characteristics and process conditions

Science.gov (United States)

Kim, Myoung-Soo; Park, Jeong-Hyun; Kim, Hak-Joon; Kim, Il-Hyung; Jeon, Jae-Ha; Gil, Myung-Goon; Kim, Bong-Ho

2002-07-01

With the shrunken device rule below 130nm, the patterning of smaller contact hole with enough process margin is required for mass production. Therefore, shrinking technology using thermal reflow process has been applied for smaller contact hole formation. In this paper, we have investigated the effects of chemical characteristics such as molecular weight, blocking ratio of resin, cross-linker amount and solvent type with its composition to reflow process of resist and found the optimized chemical composition for reflow process applicable condition. And several process conditions like resist coating thickness and multi-step thermal reflow method have been also evaluated to stabilize the pattern profile and improve CD uniformity after reflow process. From the experiment results, it was confirmed that the effect of crosslinker in resist to reflow properties such as reflow temperature and reflow rate were very critical and it controlled the pattern profile during reflow processing. And also, it showed stable CD uniformity and improved resist properties for top loss, film shrinkage and etch selectivity. The application of lower coating thickness of resist induced symmetric pattern profile even at edge with wider process margin. The introduction of two-step baking method for reflow process showed uniform CD value, also. It is believed that the application of resist containing crosslinker and optimized process conditions for smaller contact hole patterning is necessary for the mass production with a design rule below 130nm.

Hanford tank waste simulants specification and their applicability for the retrieval, pretreatment, and vitrification processes

Energy Technology Data Exchange (ETDEWEB)

GR Golcar; NG Colton; JG Darab; HD Smith

2000-04-04

A wide variety of waste simulants were developed over the past few years to test various retrieval, pretreatment and waste immobilization technologies and unit operations. Experiments can be performed cost-effectively using non-radioactive waste simulants in open laboratories. This document reviews the composition of many previously used waste simulants for remediation of tank wastes at the Hanford reservation. In this review, the simulants used in testing for the retrieval, pretreatment, and vitrification processes are compiled, and the representative chemical and physical characteristics of each simulant are specified. The retrieval and transport simulants may be useful for testing in-plant fluidic devices and in some cases for filtration technologies. The pretreatment simulants will be useful for filtration, Sr/TRU removal, and ion exchange testing. The vitrification simulants will be useful for testing melter, melter feed preparation technologies, and for waste form evaluations.

Hanford tank waste simulants specification and their applicability for the retrieval, pretreatment, and vitrification processes

International Nuclear Information System (INIS)

GR Golcar; NG Colton; JG Darab; HD Smith

2000-01-01

A wide variety of waste simulants were developed over the past few years to test various retrieval, pretreatment and waste immobilization technologies and unit operations. Experiments can be performed cost-effectively using non-radioactive waste simulants in open laboratories. This document reviews the composition of many previously used waste simulants for remediation of tank wastes at the Hanford reservation. In this review, the simulants used in testing for the retrieval, pretreatment, and vitrification processes are compiled, and the representative chemical and physical characteristics of each simulant are specified. The retrieval and transport simulants may be useful for testing in-plant fluidic devices and in some cases for filtration technologies. The pretreatment simulants will be useful for filtration, Sr/TRU removal, and ion exchange testing. The vitrification simulants will be useful for testing melter, melter feed preparation technologies, and for waste form evaluations

Process Security in Chemical Engineering Education

Science.gov (United States)

Piluso, Cristina; Uygun, Korkut; Huang, Yinlun; Lou, Helen H.

2005-01-01

The threats of terrorism have greatly alerted the chemical process industries to assure plant security at all levels: infrastructure-improvement-focused physical security, information-protection-focused cyber security, and design-and-operation-improvement-focused process security. While developing effective plant security methods and technologies…

Approximate simulation of Hawkes processes

DEFF Research Database (Denmark)

Møller, Jesper; Rasmussen, Jakob Gulddahl

This article concerns a simulation algorithm for unmarked and marked Hawkes processes. The algorithm suffers from edge effects but is much faster than the perfect simulation algorithm introduced in our previous work. We derive various useful measures for the error committed when using the algorithm......, and we discuss various empirical results for the algorithm compared with perfect simulations....

Simulation and Flexibility Analysis of Milk Production Process

DEFF Research Database (Denmark)

Cheng, Hongyuan; Friis, Alan

. Such flexible dairy production line can adjust its production pace in manufacturing different products without replacing existing equipment in the production line. In this work, the dairy process simulator is applied to study the flexibility of milk production line. In the same production line, various......In this work, process simulation method is used to simulate pasteurised market milk production line. A commercial process simulation tool - Pro/II from Simulation Science Inc. is used in the simulation work. In the simulation, a new model is used to calculate the thermal property of milk....... In this work, a simulator is obtained for the milk production line. Using the simulator, different milk processing situation can be quantitatively simulated investigated, such as different products production, capacity changes, fat content changes in raw milk, energy cost at different operation conditions etc...

Simulation of kinetic processes in the nuclear-excited helium non-ideal dusty plasma

International Nuclear Information System (INIS)

Budnik, A.P.; Kosarev, V.A.; Rykov, V.A.; Fortov, V.E.; Vladimirov, V.I.; Deputatova, L.V.

2009-01-01

The paper is devoted to the studying of kinetic processes in the nuclear-excited plasma of the helium gas with the fine uranium (or its chemical compounds) particles admixture. A new theoretical model for the mathematical simulation of the kinetic processes in dusty plasma of helium gas was developed. The main goal of this investigation is to determine possibilities of a creation of non-ideal dusty plasma, containing nano- and micro-particles, and excited by fission fragments (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Simulate speleogenesis processes with an approach based on fracturing and hydrogeological processes: effect of various hydraulic boundary conditions

Science.gov (United States)

Lafare, A.; Jourde, H.; Leonardi, V.; Pistre, S.; Dörfliger, N.

2012-04-01

Several numerical modeling approaches attempted to simulate the processes of karst conduit genesis. These existing methods are mainly based on the physical and chemical laws driving the carbonate dissolution processes (taking account of calcite saturation of the water and the partial pressure of carbon dioxide). As a consequence, these works bring a well-documented knowledge on the kinetics of the carbonate dissolution processes in karst systems. Nevertheless, these models are mainly applied on simplified initial void networks, which do not match the fracturing and geological reality. Considering that the initial geometry of the void network (fractures, bedding planes) would have an influence on the final pattern of the speleological network, taking account of it could improve the understanding of speleogenesis. In the aim to take into account the geometry of the initial void network (fracture networks of several orders), a numerical model is developed, which involves a pseudo-statistic fracturing generator (REZO3D, Jourde 1999, Josnin et al. 2002, Jourde et al. 2002) coupled to a finite element groundwater simulator (GROUNDWATER, F. Cornaton, CHYN, University of Neuchâtel). The principle of the modeling of the genesis of the karst drainage system is based on an analogical empirical polynomial equation considering the pore velocity and the mean age of the water as main parameters. The computation is carried out on the basis of a time step, whose duration depends on the simulated scenario (from 100 to 5000 years). The mean age of the water is used in order to simulate the decrease of the chemical dissolving potential of the water within the aquifer, in contact with the carbonate rock. The first simulator -REZO3D- allows producing three-dimensional discrete fracture networks constituted by plane fractures, whose spatial distribution respects mechanical and statistical laws. These networks are then processed in order to write finite element meshes which constitute

Quality Assessment of Film Processing Chemicals in Dentistry

International Nuclear Information System (INIS)

Han, Mi Ra; Kang, Byung Chul

1999-01-01

The purpose of this study was to compare the qualities of the four different processing chemicals (solutions). With EP 21 films (Ektaspeed plus film, Kodak Co., USA), nine unexposed and nine exposed films of a step wedge were processed utilizing automatic film processor (XR 24, Durr Co., Germany) for 5 days. During 5 days, the total number of processed films including out-patient's intraoral films were about 400-500 for each brand. Base plus fog density, film density, contrast of processed films were measured with densitometer (model 07-443 digital densitometer, Victoreen Co., USA). These measurements were analyzed for comparison. The results were as follows,1. For the base plus fog density, there was significant difference among the four chemicals (p<0.05). The sequence of the base plus fog densities was in ascending order by Kodak, X-dol 90, Agfa and Konica. 2. For the film density, all chemicals showed useful range of photographic densities (0.25-2.5). The sequence of the film densities was in ascending order by Kodak, X-dol 90, Konica and Agfa. But there was no statistically significant difference of film density between X-dol and Kodak (p<0.05). 3. The sequence of the contrasts was in ascending order by Konica, X-dol 90, Kodak and Agfa. But there was no statistically significant difference of contrast between X-dol and Konica (p<0.05). These results indicated that the four processing chemicals had the clinically useful film density and contrast, but only Kodak processing chemical had useful base plus fog density.

Modeling and simulation of cement clinkering process with compact internal burning of carbon

International Nuclear Information System (INIS)

Chen, Hanmin

2014-01-01

This article describes a mathematical model of the thermodynamic process for Cement Clinkering Process with Compact Internal Burning of Carbon. Using simplifying assumptions, results of calculations are presented based on relevant computerized numerical simulation for a set of typical process parameters obtained from the existing cement shaft kiln operation and the electrical furnace test on the mechanical and chemical performance of the compact coal containing cement raw meal pellets. It is revealed that, the carbon internal burning mode, combining fuel combustion and gas solid heat transfer together as well as preheating, calcining, clinkering and cooling of the raw pellets together, is the origin of the process superiority in respect of equipment simplicity, process enhancement, high energy efficiency and low pollution. Important process details are determined, e.g. the features and lengths of the process zones, the material residence time and the burning mode of carbon in each zone, the clinkering reaction course and the maximum burning temperature. It is concluded that numerical simulations could be useful tool for understanding the new process ideas, as well as conducting the technical development and optimizing the process design. - Highlights: • Twin subsystem model is used to simulate a new type of cement shaft kiln process. • Grain-particle structural model is used to describe the pellet solid gas reactions. • The process superiority resulted from the carbon internal burning mode is revealed. • A series of important process details are determined. • An unprecedented comprehensive picture for cement clinkering process is depicted

Software-Engineering Process Simulation (SEPS) model

Science.gov (United States)

Lin, C. Y.; Abdel-Hamid, T.; Sherif, J. S.

1992-01-01

The Software Engineering Process Simulation (SEPS) model is described which was developed at JPL. SEPS is a dynamic simulation model of the software project development process. It uses the feedback principles of system dynamics to simulate the dynamic interactions among various software life cycle development activities and management decision making processes. The model is designed to be a planning tool to examine tradeoffs of cost, schedule, and functionality, and to test the implications of different managerial policies on a project's outcome. Furthermore, SEPS will enable software managers to gain a better understanding of the dynamics of software project development and perform postmodern assessments.

Process Design and Evaluation for Chemicals Based on Renewable Resources

DEFF Research Database (Denmark)

Fu, Wenjing

. In addition, another characteristic of chemicals based on renewable feedstocks is that many alternative technologies and possible routes exist, resulting in many possible process flowsheets. The challenge for process engineers is then to choose between possible process routes and alternative technologies...... development of chemicals based on renewable feedstocks. As an example, this thesis especially focuses on applying the methodology in process design and evaluation of the synthesis of 5-hydroxymethylfurfural (HMF) from the renewable feedstock glucose/fructose. The selected example is part of the chemoenzymatic......One of the key steps in process design is choosing between alternative technologies, especially for processes producing bulk and commodity chemicals. Recently, driven by the increasing oil prices and diminishing reserves, the production of bulk and commodity chemicals from renewable feedstocks has...

Binding affinity and decontamination of dermal decontamination gel to model chemical warfare agent simulants.

Science.gov (United States)

Cao, Yachao; Elmahdy, Akram; Zhu, Hanjiang; Hui, Xiaoying; Maibach, Howard

2018-05-01

Six chemical warfare agent simulants (trimethyl phosphate, dimethyl adipate, 2-chloroethyl methyl sulfide, diethyl adipate, chloroethyl phenyl sulfide and diethyl sebacate) were studied in in vitro human skin to explore relationship between dermal penetration/absorption and the mechanisms of simulant partitioning between stratum corneum (SC) and water as well as between dermal decontamination gel (DDGel) and water. Both binding affinity to and decontamination of simulants using DDGel were studied. Partition coefficients of six simulants between SC and water (Log P SC/w ) and between DDGel and water (Log P DDGel/w ) were determined. Results showed that DDGel has a similar or higher binding affinity to each simulant compared to SC. The relationship between Log P octanol/water and Log P SC/w as well as between Log P octanol/water and Log P DDGel/w demonstrated that partition coefficient of simulants correlated to their lipophilicity or hydrophilicity. Decontamination efficiency results with DDGel for these simulants were consistent with binding affinity results. Amounts of percentage dose of chemicals in DDGel of trimethyl phosphate, dimethyl adipate, 2-chloroethyl methyl sulfide, diethyl adipate, chloroethyl phenyl sulfide and diethyl sebacate were determined to be 61.15, 85.67, 75.91, 53.53, 89.89 and 76.58, with corresponding amounts absorbed in skin of 0.96, 0.65, 1.68, 0.72, 0.57 and 1.38, respectively. In vitro skin decontamination experiments coupled with a dermal absorption study demonstrated that DDGel can efficiently remove chemicals from skin surface, back-extract from the SC, and significantly reduced chemical penetration into skin or systemic absorption for all six simulants tested. Therefore, DDGel offers a great potential as a NextGen skin Decon platform technology for both military and civilian use. Copyright © 2018 John Wiley & Sons, Ltd.

Quantification of chemical and physical processes influencing ozone during long-range transport using a trajectory ensemble

Directory of Open Access Journals (Sweden)

M. Cain

2012-08-01

Full Text Available During long-range transport, many distinct processes – including photochemistry, deposition, emissions and mixing – contribute to the transformation of air mass composition. Partitioning the effects of different processes can be useful when considering the sensitivity of chemical transformation to, for example, a changing environment or anthropogenic influence. However, transformation is not observed directly, since mixing ratios are measured, and models must be used to relate changes to processes. Here, four cases from the ITCT-Lagrangian 2004 experiment are studied. In each case, aircraft intercepted a distinct air mass several times during transport over the North Atlantic, providing a unique dataset and quantifying the net changes in composition from all processes. A new framework is presented to deconstruct the change in O₃ mixing ratio (Δ O₃ into its component processes, which were not measured directly, taking into account the uncertainty in measurements, initial air mass variability and its time evolution.

The results show that the net chemical processing (Δ O_3chem over the whole simulation is greater than net physical processing (Δ O_3phys in all cases. This is in part explained by cancellation effects associated with mixing. In contrast, each case is in a regime of either net photochemical destruction (lower tropospheric transport or production (an upper tropospheric biomass burning case. However, physical processes influence O₃ indirectly through addition or removal of precursor gases, so that changes to physical parameters in a model can have a larger effect on Δ O_3chem than Δ O_3phys. Despite its smaller magnitude, the physical processing distinguishes the lower tropospheric export cases, since the net photochemical O₃ change is −5 ppbv per day in all three cases.

Processing is quantified using a Lagrangian

Chemical warfare agent simulants for human volunteer trials of emergency decontamination: A systematic review

OpenAIRE

James, Thomas; Wyke, Stacey; Marczylo, Tim; Collins, Samuel; Gaulton, Tom; Foxall, Kerry; Amlôt, Richard; Duarte‐Davidson, Raquel

2017-01-01

Abstract Incidents involving the release of chemical agents can pose significant risks to public health. In such an event, emergency decontamination of affected casualties may need to be undertaken to reduce injury and possible loss of life. To ensure these methods are effective, human volunteer trials (HVTs) of decontamination protocols, using simulant contaminants, have been conducted. Simulants must be used to mimic the physicochemical properties of more harmful chemicals, while remaining ...

Environmentally benign chemical synthesis and processing

International Nuclear Information System (INIS)

Hancock, K.G.

1992-01-01

A new era of university-industry-government partnership is required to address the intertwined problems of industrial economic competitiveness and environmental quality. Chemicals that go up the stacks and down the drains are simultaneously a serious detriment to the environment, a waste of natural resources, and a threat to industrial profitability. Recently, the NSF Divisions of Chemistry and chemical and Thermal Systems have joined with the Council for Chemical research in a new grant program to reduce pollution at the source by underwriting research aimed at environmentally benign chemical synthesis and processing. Part of a broader NSF initiative on environmental science research, this new program serves as a model for university-industry-government joint action and technology transfer. Other features of this program and related activities will be described in this paper

Energy conversion technology by chemical processes

Energy Technology Data Exchange (ETDEWEB)

Oh, I W; Yoon, K S; Cho, B W [Korea Inst. of Science and Technology, Seoul (Korea, Republic of); and others

1996-12-01

The sharp increase in energy usage according to the industry development has resulted in deficiency of energy resources and severe pollution problems. Therefore, development of the effective way of energy usage and energy resources of low pollution is needed. Development of the energy conversion technology by chemical processes is also indispensable, which will replace the pollutant-producing and inefficient mechanical energy conversion technologies. Energy conversion technology by chemical processes directly converts chemical energy to electrical one, or converts heat energy to chemical one followed by heat storage. The technology includes batteries, fuel cells, and energy storage system. The are still many problems on performance, safety, and manufacturing of the secondary battery which is highly demanded in electronics, communication, and computer industries. To overcome these problems, key components such as carbon electrode, metal oxide electrode, and solid polymer electrolyte are developed in this study, followed by the fabrication of the lithium secondary battery. Polymer electrolyte fuel cell, as an advanced power generating apparatus with high efficiency, no pollution, and no noise, has many applications such as zero-emission vehicles, on-site power plants, and military purposes. After fabricating the cell components and operating the single cells, the fundamental technologies in polymer electrolyte fuel cell are established in this study. Energy storage technology provides the safe and regular heat energy, irrespective of the change of the heat energy sources, adjusts time gap between consumption and supply, and upgrades and concentrates low grade heat energy. In this study, useful chemical reactions for efficient storage and transport are investigated and the chemical heat storage technology are developed. (author) 41 refs., 90 figs., 20 tabs.

Fast stochastic simulation of biochemical reaction systems by alternative formulations of the chemical Langevin equation

KAUST Repository

Mélykúti, Bence

2010-01-01

The Chemical Langevin Equation (CLE), which is a stochastic differential equation driven by a multidimensional Wiener process, acts as a bridge between the discrete stochastic simulation algorithm and the deterministic reaction rate equation when simulating (bio)chemical kinetics. The CLE model is valid in the regime where molecular populations are abundant enough to assume their concentrations change continuously, but stochastic fluctuations still play a major role. The contribution of this work is that we observe and explore that the CLE is not a single equation, but a parametric family of equations, all of which give the same finite-dimensional distribution of the variables. On the theoretical side, we prove that as many Wiener processes are sufficient to formulate the CLE as there are independent variables in the equation, which is just the rank of the stoichiometric matrix. On the practical side, we show that in the case where there are m1 pairs of reversible reactions and m2 irreversible reactions there is another, simple formulation of the CLE with only m1 + m2 Wiener processes, whereas the standard approach uses 2 m1 + m2. We demonstrate that there are considerable computational savings when using this latter formulation. Such transformations of the CLE do not cause a loss of accuracy and are therefore distinct from model reduction techniques. We illustrate our findings by considering alternative formulations of the CLE for a human ether a-go-go related gene ion channel model and the Goldbeter-Koshland switch. © 2010 American Institute of Physics.

Design of penicillin fermentation process simulation system

Science.gov (United States)

Qi, Xiaoyu; Yuan, Zhonghu; Qi, Xiaoxuan; Zhang, Wenqi

2011-10-01

Real-time monitoring for batch process attracts increasing attention. It can ensure safety and provide products with consistent quality. The design of simulation system of batch process fault diagnosis is of great significance. In this paper, penicillin fermentation, a typical non-linear, dynamic, multi-stage batch production process, is taken as the research object. A visual human-machine interactive simulation software system based on Windows operation system is developed. The simulation system can provide an effective platform for the research of batch process fault diagnosis.

Simulation, integration, and economic analysis of gas-to-liquid processes

International Nuclear Information System (INIS)

Bao, Buping; El-Halwagi, Mahmoud M.; Elbashir, Nimir O.

2010-01-01

Gas-to-liquid (GTL) involves the chemical conversion of natural gas into synthetic crude that can be upgraded and separated into different useful hydrocarbon fractions including liquid transportation fuels. Such technology can also be used to convert other abundant natural resources such as coal and biomass to fuels and value added chemicals (referred to as coal-to-liquid (CTL) and biomass-to-liquid (BTL)). A leading GTL technology is the Fischer-Tropsch (FT) process. The objective of this work is to provide a techno-economic analysis of the GTL process and to identify optimization and integration opportunities for cost saving and reduction of energy usage while accounting for the environmental impact. First, a base-case flowsheet is synthesized to include the key processing steps of the plant. Then, a computer-aided process simulation is carried out to determine the key mass and energy flows, performance criteria, and equipment specifications. Next, energy and mass integration studies are performed to address the following items: (a) heating and cooling utilities, (b) combined heat and power (process cogeneration), (c) management of process water, (c) optimization of tail gas allocation, and (d) recovery of catalyst-supporting hydrocarbon solvents. Finally, these integration studies are conducted and the results are documented in terms of conserving energy and mass resources as well as providing economic impact. Finally, an economic analysis is undertaken to determine the plant capacity needed to achieve the break-even point and to estimate the return on investment for the base-case study. (author)

Plasma flow reactor for steady state monitoring of physical and chemical processes at high temperatures.

Science.gov (United States)

Koroglu, Batikan; Mehl, Marco; Armstrong, Michael R; Crowhurst, Jonathan C; Weisz, David G; Zaug, Joseph M; Dai, Zurong; Radousky, Harry B; Chernov, Alex; Ramon, Erick; Stavrou, Elissaios; Knight, Kim; Fabris, Andrea L; Cappelli, Mark A; Rose, Timothy P

2017-09-01

We present the development of a steady state plasma flow reactor to investigate gas phase physical and chemical processes that occur at high temperature (1000 flow injector). We have modeled the system using computational fluid dynamics simulations that are bounded by measured temperatures. In situ line-of-sight optical emission and absorption spectroscopy have been used to determine the structures and concentrations of molecules formed during rapid cooling of reactants after they pass through the plasma. Emission spectroscopy also enables us to determine the temperatures at which these dynamic processes occur. A sample collection probe inserted from the open end of the reactor is used to collect condensed materials and analyze them ex situ using electron microscopy. The preliminary results of two separate investigations involving the condensation of metal oxides and chemical kinetics of high-temperature gas reactions are discussed.

Enhanced teaching and student learning through a simulator-based course in chemical unit operations design

Science.gov (United States)

Ghasem, Nayef

2016-07-01

This paper illustrates a teaching technique used in computer applications in chemical engineering employed for designing various unit operation processes, where the students learn about unit operations by designing them. The aim of the course is not to teach design, but rather to teach the fundamentals and the function of unit operation processes through simulators. A case study presenting the teaching method was evaluated using student surveys and faculty assessments, which were designed to measure the quality and effectiveness of the teaching method. The results of the questionnaire conclusively demonstrate that this method is an extremely efficient way of teaching a simulator-based course. In addition to that, this teaching method can easily be generalised and used in other courses. A student's final mark is determined by a combination of in-class assessments conducted based on cooperative and peer learning, progress tests and a final exam. Results revealed that peer learning can improve the overall quality of student learning and enhance student understanding.

Process Simulation and Cost Analysis for Removing Inorganics from Wood Chips using Combined Mechanical and Chemical Preprocessing

Energy Technology Data Exchange (ETDEWEB)

Hu, Hongqiang; Westover, Tyler L.; Cherry, Robert; Aston, John E.; Lacey, Jeffrey A.; Thompson, David N.

2016-10-01

Naturally occurring and introduced inorganic species (ash) in biomass feedstocks negatively impact thermochemical energy conversion processes such as pyrolysis, hydrothermal liquefaction, gasification and combustion to biopower. As such, it is desirable to better understand the cost:benefit ratios of various ash reduction processes. Here, a novel process simulation model was developed using AspenPlus to reduce the ash content of Loblolly logging residues using both air classification and a dilute-acid leaching process. For costing purposes, a throughput of 25 tons/hour was selected. At this scale, the process cost for a standalone air classification process was $3 per ton for a biomass feedstock. Ash reduction via dilute –acid leaching was simulated based on experimentally determined kinetics of ion diffusion at an acid concentration of 0.5% H2SO4 and temperature of 75°F. The total estimated processing cost for leaching at these conditions was approximately $14/ton of dry biomass. Sensitivity analysis of three parameters on mineral reduction in the leaching process revealed that increasing leaching temperature was not economically feasible, while it was viable to apply a longer retention time in leaching for higher ash removal or achieve a lower water content in final products with reasonable extra costs. In addition, scenarios combining air classification with leaching were examined. A whole process cost of approximately $16/ton of biomass at a biomass feedstock rate of 25 ton/hour considering a 9% of biomass classified as light fraction to be leached. The leaching operating costs constituted 75% of this amount, of which the heating costs of dryer was 44%. This suggests that the process costs would be substantially reduced if more efficient drying methods are applied in future.

Identifying populations sensitive to environmental chemicals by simulating toxicokinetic variability.

Science.gov (United States)

Ring, Caroline L; Pearce, Robert G; Setzer, R Woodrow; Wetmore, Barbara A; Wambaugh, John F

2017-09-01

The thousands of chemicals present in the environment (USGAO, 2013) must be triaged to identify priority chemicals for human health risk research. Most chemicals have little of the toxicokinetic (TK) data that are necessary for relating exposures to tissue concentrations that are believed to be toxic. Ongoing efforts have collected limited, in vitro TK data for a few hundred chemicals. These data have been combined with biomonitoring data to estimate an approximate margin between potential hazard and exposure. The most "at risk" 95th percentile of adults have been identified from simulated populations that are generated either using standard "average" adult human parameters or very specific cohorts such as Northern Europeans. To better reflect the modern U.S. population, we developed a population simulation using physiologies based on distributions of demographic and anthropometric quantities from the most recent U.S. Centers for Disease Control and Prevention National Health and Nutrition Examination Survey (NHANES) data. This allowed incorporation of inter-individual variability, including variability across relevant demographic subgroups. Variability was analyzed with a Monte Carlo approach that accounted for the correlation structure in physiological parameters. To identify portions of the U.S. population that are more at risk for specific chemicals, physiologic variability was incorporated within an open-source high-throughput (HT) TK modeling framework. We prioritized 50 chemicals based on estimates of both potential hazard and exposure. Potential hazard was estimated from in vitro HT screening assays (i.e., the Tox21 and ToxCast programs). Bioactive in vitro concentrations were extrapolated to doses that produce equivalent concentrations in body tissues using a reverse dosimetry approach in which generic TK models are parameterized with: 1) chemical-specific parameters derived from in vitro measurements and predicted from chemical structure; and 2) with

Classical molecular dynamics simulation of electronically non-adiabatic processes.

Science.gov (United States)

Miller, William H; Cotton, Stephen J

2016-12-22

Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

Chemical compatibility screening results of plastic packaging to mixed waste simulants

International Nuclear Information System (INIS)

Nigrey, P.J.; Dickens, T.G.

1995-01-01

We have developed a chemical compatibility program for evaluating transportation packaging components for transporting mixed waste forms. We have performed the first phase of this experimental program to determine the effects of simulant mixed wastes on packaging materials. This effort involved the screening of 10 plastic materials in four liquid mixed waste simulants. The testing protocol involved exposing the respective materials to ∼3 kGy of gamma radiation followed by 14 day exposures to the waste simulants of 60 C. The seal materials or rubbers were tested using VTR (vapor transport rate) measurements while the liner materials were tested using specific gravity as a metric. For these tests, a screening criteria of ∼1 g/m 2 /hr for VTR and a specific gravity change of 10% was used. It was concluded that while all seal materials passed exposure to the aqueous simulant mixed waste, EPDM and SBR had the lowest VTRs. In the chlorinated hydrocarbon simulant mixed waste, only VITON passed the screening tests. In both the simulant scintillation fluid mixed waste and the ketone mixture simulant mixed waste, none of the seal materials met the screening criteria. It is anticipated that those materials with the lowest VTRs will be evaluated in the comprehensive phase of the program. For specific gravity testing of liner materials the data showed that while all materials with the exception of polypropylene passed the screening criteria, Kel-F, HDPE, and XLPE were found to offer the greatest resistance to the combination of radiation and chemicals

Rock fracture processes in chemically reactive environments

Science.gov (United States)

Eichhubl, P.

2015-12-01

Rock fracture is traditionally viewed as a brittle process involving damage nucleation and growth in a zone ahead of a larger fracture, resulting in fracture propagation once a threshold loading stress is exceeded. It is now increasingly recognized that coupled chemical-mechanical processes influence fracture growth in wide range of subsurface conditions that include igneous, metamorphic, and geothermal systems, and diagenetically reactive sedimentary systems with possible applications to hydrocarbon extraction and CO2 sequestration. Fracture processes aided or driven by chemical change can affect the onset of fracture, fracture shape and branching characteristics, and fracture network geometry, thus influencing mechanical strength and flow properties of rock systems. We are investigating two fundamental modes of chemical-mechanical interactions associated with fracture growth: 1. Fracture propagation may be aided by chemical dissolution or hydration reactions at the fracture tip allowing fracture propagation under subcritical stress loading conditions. We are evaluating effects of environmental conditions on critical (fracture toughness KIc) and subcritical (subcritical index) fracture properties using double torsion fracture mechanics tests on shale and sandstone. Depending on rock composition, the presence of reactive aqueous fluids can increase or decrease KIc and/or subcritical index. 2. Fracture may be concurrent with distributed dissolution-precipitation reactions in the hostrock beyond the immediate vicinity of the fracture tip. Reconstructing the fracture opening history recorded in crack-seal fracture cement of deeply buried sandstone we find that fracture length growth and fracture opening can be decoupled, with a phase of initial length growth followed by a phase of dominant fracture opening. This suggests that mechanical crack-tip failure processes, possibly aided by chemical crack-tip weakening, and distributed solution-precipitation creep in the

Preparation and Characterization of Chemical Plugs Based on Selected Hanford Waste Simulants

International Nuclear Information System (INIS)

Mattigod, Shas V.; Wellman, Dawn M.; Parker, Kent E.; Cordova, Elsa A.; Gunderson, Katie M.; Baum, Steven R.; Crum, Jarrod V.; Poloski, Adam P.

2008-01-01

This report presents the results of preparation and characterization of chemical plugs based on selected Hanford Site waste simulants. Included are the results of chemical plug bench testing conducted in support of the M1/M6 Flow Loop Chemical Plugging/Unplugging Test (TP-RPP-WTP-495 Rev A). These results support the proposed plug simulants for the chemical plugging/ unplugging tests. Based on the available simulant data, a set of simulants was identified that would likely result in chemical plugs. The three types of chemical plugs that were generated and tested in this task consisted of: 1. Aluminum hydroxide (NAH), 2. Sodium aluminosilicate (NAS), and 3. Sodium aluminum phosphate (NAP). While both solvents, namely 2 molar (2 M) nitric acid (HNO3) and 2 M sodium hydroxide (NaOH) at 60 C, used in these tests were effective in dissolving the chemical plugs, the 2 M nitric acid was significantly more effective in dissolving the NAH and NAS plugs. The caustic was only slightly more effecting at dissolving the NAP plug. In the bench-scale dissolution tests, hot (60 C) 2 M nitric acid was the most effective solvent in that it completely dissolved both NAH and NAS chemical plugs much faster (1.5 - 2 x) than 2 M sodium hydroxide. So unless there are operational benefits for the use of caustic verses nitric acid, 2 M nitric acid heated to 60 C should be the solvent of choice for dissolving these chemical plugs. Flow-loop testing was planned to identify a combination of parameters such as pressure, flush solution, composition, and temperature that would effectively dissolve and flush each type of chemical plug from preformed chemical plugs in 3-inch-diameter and 4-feet-long pipe sections. However, based on a review of the results of the bench-top tests and technical discussions, the Waste Treatment Plant (WTP) Research and Technology (R and T), Engineering and Mechanical Systems (EMS), and Operations concluded that flow-loop testing of the chemically plugged pipe sections

Method for innovative synthesis-design of chemical process flowsheets

DEFF Research Database (Denmark)

Kumar Tula, Anjan; Gani, Rafiqul

Chemical process synthesis-design involve the identification of the processing route to reach a desired product from a specified set of raw materials, design of the operations involved in the processing route, the calculations of utility requirements, the calculations of waste and emission...... to the surrounding and many more. Different methods (knowledge-based [1], mathematical programming [2], hybrid, etc.) have been proposed and are also currently employed to solve these synthesis-design problems. D’ Anterroches [3] proposed a group contribution based approach to solve the synthesis-design problem...... of chemical processes, where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms are synthesized to form molecules in computer aided molecular design (CAMD) techniques [4]. That, from a library of building blocks (functional process-groups) and a set of rules to join...

Decision process simulation in training systems

International Nuclear Information System (INIS)

Zajtsev, K.S.; Serov, A.A.; Ajnutdinov, V.A.

1984-01-01

One of the approaches to arrangement of training process an automated trainning systems (ATS) based on actjve use of knowledge of experienced operators is presented. Problems of mathematical model simulatjon of decision process by people not having special knowledge in mathematics are considered. A language of solution tables based on indistinct tables is suggested to the used as a simulation language. The problem of automation of decision process simulation in ATS is solued

Molten salts processes and generic simulation

International Nuclear Information System (INIS)

Ogawa, Toru; Minato, Kazuo

2001-01-01

Development of dry separation process (pyrochemical process) using molten salts for the application of spent-nuclear fuel reprocessing requires a rather complete fundamental database as well as process simulation technique with wide applicability. The present report concerns recent progress and problems in this field taking behaviors of co-electrodeposition of UO 2 and PuO 2 in molten salts as an example, and using analytical simulation of local equilibrium combined with generic diffusion. (S. Ohno)

Systematic methods for synthesis and design of sustainable chemical and biochemical processes

DEFF Research Database (Denmark)

Gani, Rafiqul

Chemical and biochemical process design consists of designing the process that can sustainably manufacture an identified chemical product through a chemical or biochemical route. The chemical product tree is potentially very large; starting from a set of basic raw materials (such as petroleum...... for process intensification, sustainable process design, identification of optimal biorefinery models as well as integrated process-control design, and chemical product design. The lecture will present the main concepts, the decomposition based solution approach, the developed methods and tools together...

Intelligent medical image processing by simulated annealing

International Nuclear Information System (INIS)

Ohyama, Nagaaki

1992-01-01

Image processing is being widely used in the medical field and already has become very important, especially when used for image reconstruction purposes. In this paper, it is shown that image processing can be classified into 4 categories; passive, active, intelligent and visual image processing. These 4 classes are explained at first through the use of several examples. The results show that the passive image processing does not give better results than the others. Intelligent image processing, then, is addressed, and the simulated annealing method is introduced. Due to the flexibility of the simulated annealing, formulated intelligence is shown to be easily introduced in an image reconstruction problem. As a practical example, 3D blood vessel reconstruction from a small number of projections, which is insufficient for conventional method to give good reconstruction, is proposed, and computer simulation clearly shows the effectiveness of simulated annealing method. Prior to the conclusion, medical file systems such as IS and C (Image Save and Carry) is pointed out to have potential for formulating knowledge, which is indispensable for intelligent image processing. This paper concludes by summarizing the advantages of simulated annealing. (author)

Uranium hexaflouride freezer/sublimer process simulator/trainer

International Nuclear Information System (INIS)

Carnal, C.L.; Belcher, J.D.; Tapp, P.A.; Ruppel, F.R.; Wells, J.C.

1991-01-01

This paper describes a software and hardware simulation of a freezer/sublimer unit used in gaseous diffusion processing of uranium hexafluoride (UF 6 ). The objective of the project was to build a plant simulator that reads control signals and produces plant signals to mimic the behavior of an actual plant. The model is based on physical principles and process data. Advanced Continuous Simulation Language (ACSL) was used to develop the model. Once the simulation was validated with actual plant process data, the ACSL model was translated into Advanced Communication and Control Oriented Language (ACCOL). A Bristol Babcock Distributed Process Controller (DPC) Model 3330 was the hardware platform used to host the ACCOL model and process the real world signals. The DPC will be used as a surrogate plant to debug control system hardware/software and to train operators to use the new distributed control system without disturbing the process. 2 refs., 4 figs

Process simulations for manufacturing of thick composites

Science.gov (United States)

Kempner, Evan A.

The availability of manufacturing simulations for composites can significantly reduce the costs associated with process development. Simulations provide a tool for evaluating the effect of processing conditions on the quality of parts produced without requiring numerous experiments. This is especially significant in parts that have troublesome features such as large thickness. The development of simulations for thick walled composites has been approached by examining the mechanics of resin flow and fiber deformation during processing, applying these evaluations to develop simulations, and evaluating the simulation with experimental results. A unified analysis is developed to describe the three-dimensional resin flow and fiber preform deformation during processing regardless of the manufacturing process used. It is shown how the generic governing evaluations in the unified analysis can be applied to autoclave molding, compression molding, pultrusion, filament winding, and resin transfer molding. A comparison is provided with earlier models derived individually for these processes. The evaluations described for autoclave curing were used to produce a one-dimensional cure simulation for autoclave curing of thick composites. The simulation consists of an analysis for heat transfer and resin flow in the composite as well as bleeder plies used to absorb resin removed from the part. Experiments were performed in a hot press to approximate curing in an autoclave. Graphite/epoxy laminates of 3 cm and 5 cm thickness were cured while monitoring temperatures at several points inside the laminate and thickness. The simulation predicted temperatures fairly closely, but difficulties were encountered in correlation of thickness results. This simulation was also used to study the effects of prepreg aging on processing of thick composites. An investigation was also performed on filament winding with prepreg tow. Cylinders were wound of approximately 12 mm thickness with pressure

Integrated Modeling and Experiments to Characterize Coupled Thermo-hydro-geomechanical-chemical processes in Hydraulic Fracturing

Science.gov (United States)

Viswanathan, H. S.; Carey, J. W.; Karra, S.; Porter, M. L.; Rougier, E.; Kang, Q.; Makedonska, N.; Hyman, J.; Jimenez Martinez, J.; Frash, L.; Chen, L.

2015-12-01

Hydraulic fracturing phenomena involve fluid-solid interactions embedded within coupled thermo-hydro-mechanical-chemical (THMC) processes over scales from microns to tens of meters. Feedbacks between processes result in complex dynamics that must be unraveled if one is to predict and, in the case of unconventional resources, facilitate fracture propagation, fluid flow, and interfacial transport processes. The proposed work is part of a broader class of complex systems involving coupled fluid flow and fractures that are critical to subsurface energy issues, such as shale oil, geothermal, carbon sequestration, and nuclear waste disposal. We use unique LANL microfluidic and triaxial core flood experiments integrated with state-of-the-art numerical simulation to reveal the fundamental dynamics of fracture-fluid interactions to characterize the key coupled processes that impact hydrocarbon production. We are also comparing CO2-based fracturing and aqueous fluids to enhance production, greatly reduce waste water, while simultaneously sequestering CO2. We will show pore, core and reservoir scale simulations/experiments that investigate the contolling mechanisms that control hydrocarbon production.

Molten salts processes and generic simulation

Energy Technology Data Exchange (ETDEWEB)

Ogawa, Toru; Minato, Kazuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-12-01

Development of dry separation process (pyrochemical process) using molten salts for the application of spent-nuclear fuel reprocessing requires a rather complete fundamental database as well as process simulation technique with wide applicability. The present report concerns recent progress and problems in this field taking behaviors of co-electrodeposition of UO{sub 2} and PuO{sub 2} in molten salts as an example, and using analytical simulation of local equilibrium combined with generic diffusion. (S. Ohno)

Investigation of Spark Ignition and Autoignition in Methane and Air Using Computational Fluid Dynamics and Chemical Reaction Kinetics. A numerical Study of Ignition Processes in Internal Combustion Engines

Energy Technology Data Exchange (ETDEWEB)

Nordrik, R.

1993-12-01

The processes in the combustion chamber of internal combustion engines have received increased attention in recent years because their efficiencies are important both economically and environmentally. This doctoral thesis studies the ignition phenomena by means of numerical simulation methods. The fundamental physical relations include flow field conservation equations, thermodynamics, chemical reaction kinetics, transport properties and spark modelling. Special attention is given to the inclusion of chemical kinetics in the flow field equations. Using his No Transport of Radicals Concept method, the author reduces the computational efforts by neglecting the transport of selected intermediate species. The method is validated by comparison with flame propagation data. A computational method is described and used to simulate spark ignition in laminar premixed methane-air mixtures and the autoignition process of a methane bubble surrounded by hot air. The spark ignition simulation agrees well with experimental results from the literature. The autoignition simulation identifies the importance of diffusive and chemical processes acting together. The ignition delay times exceed the experimental values found in the literature for premixed ignition delay, presumably because of the mixing process and lack of information on low temperature reactions in the skeletal kinetic mechanism. Transient turbulent methane jet autoignition is simulated by means of the KIVA-II code. Turbulent combustion is modelled by the Eddy Dissipation Concept. 90 refs., 81 figs., 3 tabs.

Magnetically assisted chemical separation (MACS) process: Preparation and optimization of particles for removal of transuranic elements

International Nuclear Information System (INIS)

Nunez, L.; Kaminski, M.; Bradley, C.; Buchholz, B.A.; Aase, S.B.; Tuazon, H.E.; Vandegrift, G.F.; Landsberger, S.

1995-05-01

The Magnetically Assisted Chemical Separation (MACS) process combines the selectivity afforded by solvent extractants with magnetic separation by using specially coated magnetic particles to provide a more efficient chemical separation of transuranic (TRU) elements, other radionuclides, and heavy metals from waste streams. Development of the MACS process uses chemical and physical techniques to elucidate the properties of particle coatings and the extent of radiolytic and chemical damage to the particles, and to optimize the stages of loading, extraction, and particle regeneration. This report describes the development of a separation process for TRU elements from various high-level waste streams. Polymer-coated ferromagnetic particles with an adsorbed layer of octyl(phenyl)-N,N-diisobutylcarbamoylmethylphosphine oxide (CMPO) diluted with tributyl phosphate (TBP) were evaluated for use in the separation and recovery of americium and plutonium from nuclear waste solutions. Due to their chemical nature, these extractants selectively complex americium and plutonium contaminants onto the particles, which can then be recovered from the solution by using a magnet. The partition coefficients were larger than those expected based on liquid[liquid extractions, and the extraction proceeded with rapid kinetics. Extractants were stripped from the particles with alcohols and 400-fold volume reductions were achieved. Particles were more sensitive to acid hydrolysis than to radiolysis. Overall, the optimization of a suitable NMCS particle for TRU separation was achieved under simulant conditions, and a MACS unit is currently being designed for an in-lab demonstration

Smoldyn on graphics processing units: massively parallel Brownian dynamics simulations.

Science.gov (United States)

Dematté, Lorenzo

2012-01-01

Space is a very important aspect in the simulation of biochemical systems; recently, the need for simulation algorithms able to cope with space is becoming more and more compelling. Complex and detailed models of biochemical systems need to deal with the movement of single molecules and particles, taking into consideration localized fluctuations, transportation phenomena, and diffusion. A common drawback of spatial models lies in their complexity: models can become very large, and their simulation could be time consuming, especially if we want to capture the systems behavior in a reliable way using stochastic methods in conjunction with a high spatial resolution. In order to deliver the promise done by systems biology to be able to understand a system as whole, we need to scale up the size of models we are able to simulate, moving from sequential to parallel simulation algorithms. In this paper, we analyze Smoldyn, a widely diffused algorithm for stochastic simulation of chemical reactions with spatial resolution and single molecule detail, and we propose an alternative, innovative implementation that exploits the parallelism of Graphics Processing Units (GPUs). The implementation executes the most computational demanding steps (computation of diffusion, unimolecular, and bimolecular reaction, as well as the most common cases of molecule-surface interaction) on the GPU, computing them in parallel on each molecule of the system. The implementation offers good speed-ups and real time, high quality graphics output

Alternative Chemical Cleaning Methods for High Level Waste Tanks: Simulant Studies

Energy Technology Data Exchange (ETDEWEB)

Rudisill, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); King, W. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hay, M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Jones, D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2015-11-19

Solubility testing with simulated High Level Waste tank heel solids has been conducted in order to evaluate two alternative chemical cleaning technologies for the dissolution of sludge residuals remaining in the tanks after the exhaustion of mechanical cleaning and sludge washing efforts. Tests were conducted with non-radioactive pure phase metal reagents, binary mixtures of reagents, and a Savannah River Site PUREX heel simulant to determine the effectiveness of an optimized, dilute oxalic/nitric acid cleaning reagent and pure, dilute nitric acid toward dissolving the bulk non-radioactive waste components. A focus of this testing was on minimization of oxalic acid additions during tank cleaning. For comparison purposes, separate samples were also contacted with pure, concentrated oxalic acid which is the current baseline chemical cleaning reagent. In a separate study, solubility tests were conducted with radioactive tank heel simulants using acidic and caustic permanganate-based methods focused on the “targeted” dissolution of actinide species known to be drivers for Savannah River Site tank closure Performance Assessments. Permanganate-based cleaning methods were evaluated prior to and after oxalic acid contact.

化学驱数值模拟后处理技术研究%Research on Numerical Simulation of Chemical Flooding Post-processing Technology

Institute of Scientific and Technical Information of China (English)

赵建民; 唐茂斌

2017-01-01

为了更有效的实现油藏体的三维可视化,对化学驱数值模拟后处理存在的问题进行研究.对国内外现有的Eclipse、VIP等数值模拟软件进行分析,针对各自模拟器模拟得出的数据格式种类繁多、不一致的问题,提出应用面向对象的思想,设计相互兼容的可扩展的接口.利用以八叉树结构为基础的大数据组织管理(LDM)对油藏体网格划分,使用转换关键字的方法实现对不同数值模拟结果文件加载,实现对油藏体的精细描述.%In order to effectively realize the three-dimensional visualization of the reservoir,the problems of the post-processing of chemical drive numerical simulation are studied.The paper analyzes the existing numerical simulation software at home and abroad,such as Eclipse,VIP,etc.There are a wide variety of data formats and inconsistent problems for each simulator simulation;the article proposes to apply the object-oriented idea,and designs mutually compatible extensible interfaces.A large data organization management (LDM) based on octree structure is used to divide the reservoir grid,the method implementation of the transformation keyword is used to load the different numerical simulation result files.It implements the detailed description of the reservoir.

Turbulent diffusion of chemically reacting flows: Theory and numerical simulations.

Science.gov (United States)

Elperin, T; Kleeorin, N; Liberman, M; Lipatnikov, A N; Rogachevskii, I; Yu, R

2017-11-01

The theory of turbulent diffusion of chemically reacting gaseous admixtures developed previously [T. Elperin et al., Phys. Rev. E 90, 053001 (2014)PLEEE81539-375510.1103/PhysRevE.90.053001] is generalized for large yet finite Reynolds numbers and the dependence of turbulent diffusion coefficient on two parameters, the Reynolds number and Damköhler number (which characterizes a ratio of turbulent and reaction time scales), is obtained. Three-dimensional direct numerical simulations (DNSs) of a finite-thickness reaction wave for the first-order chemical reactions propagating in forced, homogeneous, isotropic, and incompressible turbulence are performed to validate the theoretically predicted effect of chemical reactions on turbulent diffusion. It is shown that the obtained DNS results are in good agreement with the developed theory.

ACToR Chemical Structure processing using Open Source ...

Science.gov (United States)

ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

Modeling of multiphase flow with solidification and chemical reaction in materials processing

Science.gov (United States)

Wei, Jiuan

Understanding of multiphase flow and related heat transfer and chemical reactions are the keys to increase the productivity and efficiency in industrial processes. The objective of this thesis is to utilize the computational approaches to investigate the multiphase flow and its application in the materials processes, especially in the following two areas: directional solidification, and pyrolysis and synthesis. In this thesis, numerical simulations will be performed for crystal growth of several III-V and II-VI compounds. The effects of Prandtl and Grashof numbers on the axial temperature profile, the solidification interface shape, and melt flow are investigated. For the material with high Prandtl and Grashof numbers, temperature field and growth interface will be significantly influenced by melt flow, resulting in the complicated temperature distribution and curved interface shape, so it will encounter tremendous difficulty using a traditional Bridgman growth system. A new design is proposed to reduce the melt convection. The geometric configuration of top cold and bottom hot in the melt will dramatically reduce the melt convection. The new design has been employed to simulate the melt flow and heat transfer in crystal growth with large Prandtl and Grashof numbers and the design parameters have been adjusted. Over 90% of commercial solar cells are made from silicon and directional solidification system is the one of the most important method to produce multi-crystalline silicon ingots due to its tolerance to feedstock impurities and lower manufacturing cost. A numerical model is developed to simulate the silicon ingot directional solidification process. Temperature distribution and solidification interface location are presented. Heat transfer and solidification analysis are performed to determine the energy efficiency of the silicon production furnace. Possible improvements are identified. The silicon growth process is controlled by adjusting heating power and

New Vistas in Chemical Product and Process Design

DEFF Research Database (Denmark)

Zhang, Lei; Babi, Deenesh Kavi; Gani, Rafiqul

2016-01-01

Design of chemicals-based products is broadly classified into those that are process centered and those that are product centered. In this article, the designs of both classes of products are reviewed from a process systems point of view; developments related to the design of the chemical product......, its corresponding process, and its integration are highlighted. Although significant advances have been made in the development of systematic model-based techniques for process design (also for optimization, operation, and control), much work is needed to reach the same level for product design....... Timeline diagrams illustrating key contributions in product design, process design, and integrated product-process design are presented. The search for novel, innovative, and sustainable solutions must be matched by consideration of issues related to the multidisciplinary nature of problems, the lack...

Hybrid numerical methods for multiscale simulations of subsurface biogeochemical processes

International Nuclear Information System (INIS)

Scheibe, T D; Tartakovsky, A M; Tartakovsky, D M; Redden, G D; Meakin, P

2007-01-01

Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction in media exhibiting complex heterogeneity. In particular, problems involving biological mediation of reactions fall into this class of problems. Recent experimental research has revealed important details about the physical, chemical, and biological mechanisms involved in these processes at a variety of scales ranging from molecular to laboratory scales. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale. Important examples include 1. molecular simulations (e.g., molecular dynamics); 2. simulation of microbial processes at the cell level (e.g., cellular automata or particle individual-based models); 3. pore-scale simulations (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics); and 4. macroscopic continuum-scale simulations (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology at different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each

Sustainable Chemical Processes and Products. New Design Methodology and Design Tools

OpenAIRE

Korevaar, G.

2004-01-01

The current chemical industry is not sustainable, which leads to the fact that innovation of chemical processes and products is too often hazardous for society in general and the environment in particular. It really is a challenge to implement sustainability considerations in the design activities of chemical engineers. Therefore, the main question of this thesis is: how can a trained chemical engineer develop a conceptual design of a chemical process or a chemical product in such a way that ...

CHEMSIMUL - A program package for numerical simulation of chemical reaction systems

International Nuclear Information System (INIS)

Lang Rasmussen, O.; Bjergbakke, E.

1984-01-01

A description is given of a program package, CHEMSIMUL, for numerical simulation of chemical reaction systems. The main components in the package are a translator of chemical equations to differential equations, a balance equation program, a differential equation solver, EPISODE, and an input/output program. The performance of the program is demonstrated by four examples. A manual for the input file and the complete program text with comments are given in Appendices I and II. (author)

Chemical kinetics and oil shale process design

Energy Technology Data Exchange (ETDEWEB)

Burnham, A.K.

1993-07-01

Oil shale processes are reviewed with the goal of showing how chemical kinetics influences the design and operation of different processes for different types of oil shale. Reaction kinetics are presented for organic pyrolysis, carbon combustion, carbonate decomposition, and sulfur and nitrogen reactions.

Advances in chemical product design

DEFF Research Database (Denmark)

Zhang, Lei; Fung, Ka Yip; Wibowo, Christianto

2018-01-01

The nature of chemical product design problems is diverse and multidisciplinary. It involves many design issues such as project management, market study, product design, process design, and economic analysis for better organizing the product design project and achieving better products. This arti......The nature of chemical product design problems is diverse and multidisciplinary. It involves many design issues such as project management, market study, product design, process design, and economic analysis for better organizing the product design project and achieving better products....... This article provides an overview of chemical product design with a multidisciplinary hierarchical framework including all the design issues and tasks. Each of the design issues and tasks are introduced and discussed, methods and tools are summarized and compared, challenges and perspectives are presented...... to help the chemical product design researchers on finding more novel, innovative and sustainable products, by the combined effort from academia and industry to develop a systematic generic framework, and tools including product simulator, process simulator, database manager, modeling tool, and templates...

Neurological evidence linguistic processes precede perceptual simulation in conceptual processing.

Science.gov (United States)

Louwerse, Max; Hutchinson, Sterling

2012-01-01

There is increasing evidence from response time experiments that language statistics and perceptual simulations both play a role in conceptual processing. In an EEG experiment we compared neural activity in cortical regions commonly associated with linguistic processing and visual perceptual processing to determine to what extent symbolic and embodied accounts of cognition applied. Participants were asked to determine the semantic relationship of word pairs (e.g., sky - ground) or to determine their iconic relationship (i.e., if the presentation of the pair matched their expected physical relationship). A linguistic bias was found toward the semantic judgment task and a perceptual bias was found toward the iconicity judgment task. More importantly, conceptual processing involved activation in brain regions associated with both linguistic and perceptual processes. When comparing the relative activation of linguistic cortical regions with perceptual cortical regions, the effect sizes for linguistic cortical regions were larger than those for the perceptual cortical regions early in a trial with the reverse being true later in a trial. These results map upon findings from other experimental literature and provide further evidence that processing of concept words relies both on language statistics and on perceptual simulations, whereby linguistic processes precede perceptual simulation processes.

Idaho Chemical Processing Plant Process Efficiency improvements

International Nuclear Information System (INIS)

Griebenow, B.

1996-03-01

In response to decreasing funding levels available to support activities at the Idaho Chemical Processing Plant (ICPP) and a desire to be cost competitive, the Department of Energy Idaho Operations Office (DOE-ID) and Lockheed Idaho Technologies Company have increased their emphasis on cost-saving measures. The ICPP Effectiveness Improvement Initiative involves many activities to improve cost effectiveness and competitiveness. This report documents the methodology and results of one of those cost cutting measures, the Process Efficiency Improvement Activity. The Process Efficiency Improvement Activity performed a systematic review of major work processes at the ICPP to increase productivity and to identify nonvalue-added requirements. A two-phase approach was selected for the activity to allow for near-term implementation of relatively easy process modifications in the first phase while obtaining long-term continuous improvement in the second phase and beyond. Phase I of the initiative included a concentrated review of processes that had a high potential for cost savings with the intent of realizing savings in Fiscal Year 1996 (FY-96.) Phase II consists of implementing long-term strategies too complex for Phase I implementation and evaluation of processes not targeted for Phase I review. The Phase II effort is targeted for realizing cost savings in FY-97 and beyond

Molecular dynamics simulation of chemical vapor deposition of amorphous carbon. Dependence on H/C ratio of source gas

International Nuclear Information System (INIS)

Ito, Atsushi M.; Takayama, Arimichi; Nakamura, Hiroaki; Saito, Seiki; Ohno, Noriyasu; Kajita, Shin

2011-01-01

By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen atoms to the number of carbon atoms in a source gas, on the deposition process. In the present simulation, the following two source gas conditions were tested: one was that the source gas was injected as isolated carbon and hydrogen atoms, and the other was that the source gas was injected as hydrocarbon molecules. Under the former condition, we found that as the source H/C ratio increases, the deposition rate of carbon atoms decreases exponentially. This exponential decrease in the deposition rate with increasing source H/C ratio agrees with experimental data. However, under the latter molecular source condition, the deposition rate did not decrease exponentially because of a chemical reaction peculiar to the type of hydrocarbon in the source gas. (author)

Development of a quantum chemical molecular dynamics tribochemical simulator and its application to tribochemical reaction dynamics of lubricant additives

International Nuclear Information System (INIS)

Onodera, T; Tsuboi, H; Hatakeyama, N; Endou, A; Miyamoto, A; Miura, R; Takaba, H; Suzuki, A; Kubo, M

2010-01-01

Tribology at the atomistic and molecular levels has been theoretically studied by a classical molecular dynamics (MD) method. However, this method inherently cannot simulate the tribochemical reaction dynamics because it does not consider the electrons in nature. Although the first-principles based MD method has recently been used for understanding the chemical reaction dynamics of several molecules in the tribology field, the method cannot simulate the tribochemical reaction dynamics of a large complex system including solid surfaces and interfaces due to its huge computation costs. On the other hand, we have developed a quantum chemical MD tribochemical simulator on the basis of a hybrid tight-binding quantum chemical/classical MD method. In the simulator, the central part of the chemical reaction dynamics is calculated by the tight-binding quantum chemical MD method, and the remaining part is calculated by the classical MD method. Therefore, the developed tribochemical simulator realizes the study on tribochemical reaction dynamics of a large complex system, which cannot be treated by using the conventional classical MD or the first-principles MD methods. In this paper, we review our developed quantum chemical MD tribochemical simulator and its application to the tribochemical reaction dynamics of a few lubricant additives

Development of chemical process for synthesis of polyunsaturated esters

OpenAIRE

Vera LÃcia Viana do Nascimento

2014-01-01

This work aimed to develop refining processes, chemical alcoholysis followed by separation of fatty acids using the complexation with urea technique for the synthesis of poly-unsaturated esters from waste of fish oils. The special crude fish oil was purchased from Company Campestre - SÃo Paulo. Initially this oil has undergone a process of physical and chemical refining. From the refined oil, an alcoholysis process was carried out to obtain the mixture of free fatty acids. From the hydrolyzed...

Physical and chemical characterization of bioaerosols - Implications for nucleation processes

Science.gov (United States)

Ariya, P. A.; Sun, J.; Eltouny, N. A.; Hudson, E. D.; Hayes, C. T.; Kos, G.

The importance of organic compounds in the oxidative capacity of the atmosphere, and as cloud condensation and ice-forming nuclei, has been recognized for several decades. Organic compounds comprise a significant fraction of the suspended matter mass, leading to local (e.g. toxicity, health hazards) and global (e.g. climate change) impacts. The state of knowledge of the physical chemistry of organic aerosols has increased during the last few decades. However, due to their complex chemistry and the multifaceted processes in which they are involved, the importance of organic aerosols, particularly bioaerosols, in driving physical and chemical atmospheric processes is still very uncertain and poorly understood. Factors such as solubility, surface tension, chemical impurities, volatility, morphology, contact angle, deliquescence, wettability, and the oxidation process are pivotal in the understanding of the activation processes of cloud droplets, and their chemical structures, solubilities and even the molecular configuration of the microbial outer membrane, all impact ice and cloud nucleation processes in the atmosphere. The aim of this review paper is to assess the current state of knowledge regarding chemical and physical characterization of bioaerosols with a focus on those properties important in nucleation processes. We herein discuss the potential importance (or lack thereof) of physical and chemical properties of bioaerosols and illustrate how the knowledge of these properties can be employed to study nucleation processes using a modeling exercise. We also outline a list of major uncertainties due to a lack of understanding of the processes involved or lack of available data. We will also discuss key issues of atmospheric significance deserving future physical chemistry research in the fields of bioaerosol characterization and microphysics, as well as bioaerosol modeling. These fundamental questions are to be addressed prior to any definite conclusions on the

Laser isotope separation - a new class of chemical process

International Nuclear Information System (INIS)

Woodall, K.B.; Mannik, L.; O'Neill, J.A.; Mader, D.L.; Nickerson, S.B.; Robins, J.R.; Bartoszek, F.E.; Gratton, D.

1983-01-01

Lasers may soon find several applications in chemical processing. The applications that have attracted the most research funding to date involve isotope separation for the nuclear industry. These isotopes have an unusually high value (≥$1000/kg) compared to bulk chemicals (∼$1/kg) and are generally required in very large quantities. In a laser isotope separation process, light is used to convert a separation that is very difficult or even impossible by conventional chemical engineering techniques to one that is readily handled by conventional separation technology. For some isotopes this can result in substantial capital and energy savings. A uranium enrichment process developed at the Lawrence Livermore National Laboratory is the closest to commercialization of the large scale laser isotope separation processes. Of particular interest to the Canadian nuclear industry are the laser separation of deuterium, tritium, zirconium-90 and carbon-14. In this paper, the basic principles behind laser isotope separation are reviewed and brief dscriptions of the more developed processes are given

Launch Site Computer Simulation and its Application to Processes

Science.gov (United States)

Sham, Michael D.

1995-01-01

This paper provides an overview of computer simulation, the Lockheed developed STS Processing Model, and the application of computer simulation to a wide range of processes. The STS Processing Model is an icon driven model that uses commercial off the shelf software and a Macintosh personal computer. While it usually takes one year to process and launch 8 space shuttles, with the STS Processing Model this process is computer simulated in about 5 minutes. Facilities, orbiters, or ground support equipment can be added or deleted and the impact on launch rate, facility utilization, or other factors measured as desired. This same computer simulation technology can be used to simulate manufacturing, engineering, commercial, or business processes. The technology does not require an 'army' of software engineers to develop and operate, but instead can be used by the layman with only a minimal amount of training. Instead of making changes to a process and realizing the results after the fact, with computer simulation, changes can be made and processes perfected before they are implemented.

Simulation software: engineer processes before reengineering.

Science.gov (United States)

Lepley, C J

2001-01-01

People make decisions all the time using intuition. But what happens when you are asked: "Are you sure your predictions are accurate? How much will a mistake cost? What are the risks associated with this change?" Once a new process is engineered, it is difficult to analyze what would have been different if other options had been chosen. Simulating a process can help senior clinical officers solve complex patient flow problems and avoid wasted efforts. Simulation software can give you the data you need to make decisions. The author introduces concepts, methodologies, and applications of computer aided simulation to illustrate their use in making decisions to improve workflow design.

Chemical-cleaning process evaluation: Westinghouse steam generators. Final report

International Nuclear Information System (INIS)

Cleary, W.F.; Gockley, G.B.

1983-04-01

The Steam Generator Owners Group (SGOG)/Electric Power Research Institute (EPRI) Steam Generator Secondary Side Chemical Cleaning Program, under develpment since 1978, has resulted in a generic process for the removal of accumulated corrosion products and tube deposits in the tube support plate crevices. The SGOG/EPRI Project S150-3 was established to obtain an evaluation of the generic process in regard to its applicability to Westinghouse steam generators. The results of the evaluation form the basis for recommendations for transferring the generic process to a plant specific application and identify chemical cleaning corrosion guidelines for the materials in Westinghouse Steam Generators. The results of the evaluation, recommendations for plant-specific applications and corrosion guidelines for chemical cleaning are presented in this report

Bubble column and CFD simulation for chemical recycling of polyethylene terephthalate

Science.gov (United States)

Alzuhairi, Mohammed

2018-05-01

Computational Fluid Dynamics (CFD) is an important simulation tool, which uses powerful computer to get optimal design in industrial processes. New approach technique of bubble column for three phases has been used with respect to chemical recycling of Polyethylene Terephthalate (PET). The porous ceramic has been used in thin plate (5 mm) with a narrow pore size distribution. Excellent agreement between CFD has been predicted and experimental profiles of hold-up and velocity close to wall have been observed for a column diameter 0.08 m, column height 0.15 m (HD), and superficial gas velocity (VG) 0.05 m/s. The main purpose of the current study is to highlight depolymerization of PET chemically by using the close system of Ethylene Glycol, PET-Catalyzed, and Nitrogen glycolysis process in bubble column of three phases technique by using Nano catalyst, SiO2 with various weight percent (0.01, 0.02, 0.05, 0.1, 0.2, and 0.5) based on PET weight and preheated Nitrogen up to 100° C by extra heater in bubble column reactor. The depolymerization time could be reduced in order to improve heat and mass transfer in comparison with the traditional methods. Little amount not exceeding 0.01% of Nano SiO2 is enough for completing depolymerization. The final product of PET depolymerization has full characterization by FTIR, AFM, CHN tests and has been used as a vital additive for Bitumen, it has been investigated as a moisture-proof, water seepage-proof material, and as a tough resistant to environmental conditions.

Business Process Simulation: Requirements for Business and Resource Models

Directory of Open Access Journals (Sweden)

Audrius Rima

2015-07-01

Full Text Available The purpose of Business Process Model and Notation (BPMN is to provide easily understandable graphical representation of business process. Thus BPMN is widely used and applied in various areas one of them being a business process simulation. This paper addresses some BPMN model based business process simulation problems. The paper formulate requirements for business process and resource models in enabling their use for business process simulation.

Process safety management for highly hazardous chemicals

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-02-01

Purpose of this document is to assist US DOE contractors who work with threshold quantities of highly hazardous chemicals (HHCs), flammable liquids or gases, or explosives in successfully implementing the requirements of OSHA Rule for Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119). Purpose of this rule is to prevent releases of HHCs that have the potential to cause catastrophic fires, explosions, or toxic exposures.

Sustainability assessment of novel chemical processes at early stage: application to biobased processes

NARCIS (Netherlands)

Patel, A.D.; Meesters, K.; Uil, H. den; Jong, E. de; Blok, K.; Patel, M.K.

2012-01-01

Chemical conversions have been a cornerstone of industrial revolution and societal progress. Continuing this progress in a resource constrained world poses a critical challenge which demands the development of innovative chemical processes to meet our energy and material needs in a sustainable way.

Effects of coupled thermal, hydrological and chemical processes on nuclide transport

International Nuclear Information System (INIS)

Carnahan, C.L.

1987-03-01

Coupled thermal, hydrological and chemical processes can be classified in two categories. One category consists of the ''Onsager'' type of processes driven by gradients of thermodynamic state variables. These processes occur simultaneously with the direct transport processes. In particular, thermal osmosis, chemical osmosis and ultrafiltration may be prominent in semipermeable materials such as clays. The other category consists of processes affected indirectly by magnitudes of thermodynamic state variables. An important example of this category is the effect of temperature on rates of chemical reactions and chemical equilibria. Coupled processes in both categories may affect transport of radionuclides. Although computational models of limited extent have been constructed, there exists no model that accounts for the full set of THC-coupled processes. In the category of Onsager coupled processes, further model development and testing is severely constrained by a deficient data base of phenomenological coefficients. In the second category, the lack of a general description of effects of heterogeneous chemical reactions on permeability of porous media inhibits progress in quantitative modeling of hydrochemically coupled transport processes. Until fundamental data necessary for further model development have been acquired, validation efforts will be limited necessarily to testing of incomplete models of nuclide transport under closely controlled experimental conditions. 34 refs., 2 tabs

The GC computer code for flow sheet simulation of pyrochemical processing of spent nuclear fuels

International Nuclear Information System (INIS)

Ahluwalia, R.K.; Geyer, H.K.

1996-01-01

The GC computer code has been developed for flow sheet simulation of pyrochemical processing of spent nuclear fuel. It utilizes a robust algorithm SLG for analyzing simultaneous chemical reactions between species distributed across many phases. Models have been developed for analysis of the oxide fuel reduction process, salt recovery by electrochemical decomposition of lithium oxide, uranium separation from the reduced fuel by electrorefining, and extraction of fission products into liquid cadmium. The versatility of GC is demonstrated by applying the code to a flow sheet of current interest

Computer-Aided Multiscale Modelling for Chemical Process Engineering

DEFF Research Database (Denmark)

Morales Rodriguez, Ricardo; Gani, Rafiqul

2007-01-01

Chemical processes are generally modeled through monoscale approaches, which, while not adequate, satisfy a useful role in product-process design. In this case, use of a multi-dimensional and multi-scale model-based approach has importance in product-process development. A computer-aided framework...

Collaborative simulation method with spatiotemporal synchronization process control

Science.gov (United States)

Zou, Yisheng; Ding, Guofu; Zhang, Weihua; Zhang, Jian; Qin, Shengfeng; Tan, John Kian

2016-10-01

When designing a complex mechatronics system, such as high speed trains, it is relatively difficult to effectively simulate the entire system's dynamic behaviors because it involves multi-disciplinary subsystems. Currently,a most practical approach for multi-disciplinary simulation is interface based coupling simulation method, but it faces a twofold challenge: spatial and time unsynchronizations among multi-directional coupling simulation of subsystems. A new collaborative simulation method with spatiotemporal synchronization process control is proposed for coupling simulating a given complex mechatronics system across multiple subsystems on different platforms. The method consists of 1) a coupler-based coupling mechanisms to define the interfacing and interaction mechanisms among subsystems, and 2) a simulation process control algorithm to realize the coupling simulation in a spatiotemporal synchronized manner. The test results from a case study show that the proposed method 1) can certainly be used to simulate the sub-systems interactions under different simulation conditions in an engineering system, and 2) effectively supports multi-directional coupling simulation among multi-disciplinary subsystems. This method has been successfully applied in China high speed train design and development processes, demonstrating that it can be applied in a wide range of engineering systems design and simulation with improved efficiency and effectiveness.

Study of ignition in a high compression ratio SI (spark ignition) methanol engine using LES (large eddy simulation) with detailed chemical kinetics

International Nuclear Information System (INIS)

Zhen, Xudong; Wang, Yang

2013-01-01

Methanol has been recently used as an alternative to conventional fuels for internal combustion engines in order to satisfy some environmental and economical concerns. In this paper, the ignition in a high compression ratio SI (spark ignition) methanol engine was studied by using LES (large eddy simulation) with detailed chemical kinetics. A 21-species, 84-reaction methanol mechanism was adopted to simulate the auto-ignition process of the methanol/air mixture. The MIT (minimum ignition temperature) and MIE (minimum ignition energy) are two important properties for designing safety standards and understanding the ignition process of combustible mixtures. The effects of the flame kernel size, flame kernel temperature and equivalence ratio were also examined on MIT, MIE and IDP (ignition delay period). The methanol mechanism was validated by experimental test. The simulated results showed that the flame kernel size, temperature and energy dramatically affected the values of the MIT, MIE and IDP for a methanol/air mixture, the value of the ignition delay period was not only related to the flame kernel energy, but also to the flame kernel temperature. - Highlights: • We used LES (large eddy simulation) coupled with detailed chemical kinetics to simulate methanol ignition. • The flame kernel size and temperature affected the minimum ignition temperature. • The flame kernel temperature and energy affected the ignition delay period. • The equivalence ratio of methanol–air mixture affected the ignition delay period

Simulated experiment for elimination of chemical and biological warfare agents by making use of microwave plasma torch

International Nuclear Information System (INIS)

Hong, Yong C.; Kim, Jeong H.; Uhm, Han S.

2004-01-01

The threat of chemical and biological warfare agents in a domestic terrorist attack and in military conflict is increasing worldwide. Elimination and decontamination of chemical and biological warfare (CBW) agents are immediately required after such an attack. Simulated experiment for elimination of CBW agents by making use of atmospheric-pressure microwave plasma torches is carried out. Elimination of biological warfare agents indicated by the vitrification or burnout of sewage sludge powders and decomposition of toluene gas as a chemical agent stimulant are presented. A detailed characterization for the elimination of the simulant chemicals using Fourier transform infrared and gas chromatography is also presented

Simulated experiment for elimination of chemical and biological warfare agents by making use of microwave plasma torch

Science.gov (United States)

Hong, Yong C.; Kim, Jeong H.; Uhm, Han S.

2004-02-01

The threat of chemical and biological warfare agents in a domestic terrorist attack and in military conflict is increasing worldwide. Elimination and decontamination of chemical and biological warfare (CBW) agents are immediately required after such an attack. Simulated experiment for elimination of CBW agents by making use of atmospheric-pressure microwave plasma torches is carried out. Elimination of biological warfare agents indicated by the vitrification or burnout of sewage sludge powders and decomposition of toluene gas as a chemical agent stimulant are presented. A detailed characterization for the elimination of the simulant chemicals using Fourier transform infrared and gas chromatography is also presented.

Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

International Nuclear Information System (INIS)

Fay, P.J.; Ray, J.R.; Wolf, R.J.

1994-01-01

We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

A Study on the Role of Reaction Modeling in Multi-phase CFD-based Simulations of Chemical Looping Combustion; Impact du modele de reaction sur les simulations CFD de la combustion en boucle chimique

Energy Technology Data Exchange (ETDEWEB)

Kruggel-Emden, H.; Stepanek, F. [Department of Chemical Engineering, South Kensington Campus, Imperial College London, SW7 2AZ, London (United Kingdom); Kruggel-Emden, H.; Munjiza, A. [Department of Engineering, Queen Mary, University of London, Mile End Road, E1 4NS, London (United Kingdom)

2011-03-15

Chemical Looping Combustion is an energy efficient combustion technology for the inherent separation of carbon dioxide for both gaseous and solid fuels. For scale up and further development of this process multi-phase CFD-based simulations have a strong potential which rely on kinetic models for the solid/gaseous reactions. Reaction models are usually simple in structure in order to keep the computational cost low. They are commonly derived from thermogravimetric experiments. With only few CFD-based simulations performed on chemical looping combustion, there is a lack in understanding of the role and of the sensitivity of the applied chemical reaction model on the outcome of a simulation. The aim of this investigation is therefore the study of three different carrier materials CaSO{sub 4}, Mn{sub 3}O{sub 4} and NiO with the gaseous fuels H{sub 2} and CH{sub 4} in a batch type reaction vessel. Four reaction models namely the linear shrinking core, the spherical shrinking core, the Avrami-Erofeev and a recently proposed multi parameter model are applied and compared on a case by case basis. (authors)

Chemical oxygen demand reduction in coffee wastewater through chemical flocculation and advanced oxidation processes

Institute of Scientific and Technical Information of China (English)

ZAYAS Pérez Teresa; GEISSLER Gunther; HERNANDEZ Fernando

2007-01-01

The removal of the natural organic matter present in coffee processing wastewater through chemical coagulation-flocculatio and advanced oxidation processes(AOP)had been studied.The effectiveness of the removal of natural organic matter using commercial flocculants and UV/H202,UVO3 and UV/H-H202/O3 processes was determined under acidic conditions.For each of these processes,different operational conditions were explored to optimize the treatment efficiency of the coffee wastewater.Coffee wastewater is characterized by a high chemical oxygen demand(COD)and low total suspended solids.The outcomes of coffee wastewater reeatment using coagulation-flocculation and photodegradation processes were assessed in terms of reduction of COD,color,and turbidity.It was found that a reductiOn in COD of 67%could be realized when the coffee wastewater was treated by chemical coagulation-flocculatlon witll lime and coagulant T-1.When coffee wastewater was treated by coagulation-flocculation in combination with UV/H202,a COD reduction of 86%was achieved,although only after prolonged UV irradiation.Of the three advanced oxidation processes considered,UV/H202,uv/03 and UV/H202/03,we found that the treatment with UV/H2O2/O3 was the most effective,with an efficiency of color,turbidity and further COD removal of 87%,when applied to the flocculated coffee wastewater.

Automated input data management in manufacturing process simulation

OpenAIRE

Ettefaghian, Alireza

2015-01-01

Input Data Management (IDM) is a time consuming and costly process for Discrete Event Simulation (DES) projects. Input Data Management is considered as the basis of real-time process simulation (Bergmann, Stelzer and Strassburger, 2011). According to Bengtsson et al. (2009), data input phase constitutes on the average about 31% of the time of an entire simulation project. Moreover, the lack of interoperability between manufacturing applications and simulation software leads to a high cost to ...

Simulating Mobility of Chemical Contaminants from Unconventional Gas Development for Protection of Water Resources

Science.gov (United States)

Kanno, C.; Edlin, D.; Borrillo-Hutter, T.; McCray, J. E.

2014-12-01

Potential contamination of ground water and surface water supplies from chemical contaminants in hydraulic fracturing fluids or in natural gas is of high public concern. However, quantitative assessments have rarely been conducted at specific energy-producing locations so that the true risk of contamination can be evaluated. The most likely pathways for contamination are surface spills and faulty well bores that leak production fluids directly into an aquifer. This study conducts fate and transport simulations of the most mobile chemical contaminants, based on reactivity to subsurface soils, degradation potential, and source concentration, to better understand which chemicals are most likely to contaminate water resources, and to provide information to planners who wish to be prepared for accidental releases. The simulations are intended to be most relevant to the Niobrara shale formation.

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

Science.gov (United States)

Marcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolás O.; Morzan, Uriel N.; Estrin, Dario A.; González Lebrero, Mariano C.; Scherlis, Damián A.

2018-03-01

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

Chemical Processing Department monthly report, May 1957

Energy Technology Data Exchange (ETDEWEB)

1957-06-21

The May, 1957 monthly report for the Chemical Processing Department of the Hanford Atomic Products Operation includes information regarding research and engineering efforts with respect to the Purex and Redox process technology. Also discussed is the production operation, finished product operation, power and general maintenance, financial operation, engineering and research operations, and employee operation.(MB)

Chemical Processing Department monthly report, September 1957

Energy Technology Data Exchange (ETDEWEB)

1957-10-22

The September, 1957 monthly report for the Chemical Processing Department of the Hanford Atomic Products Operation includes information regarding research and engineering efforts with respect to the Purex and Redox process technology. Also discussed is the production operation, finished product operation, power and general maintenance, financial operation, engineering and research operations, and employee operation.

Numerical studies of spray combustion processes of palm oil biodiesel and diesel fuels using reduced chemical kinetic mechanisms

KAUST Repository

Kuti, Olawole

2014-04-01

Spray combustion processes of palm oil biodiesel (PO) and conventional diesel fuels were simulated using the CONVERGE CFD code. Thermochemical and reaction kinetic data (115 species and 460 reactions) by Luo et al. (2012) and Lu et al. (2009) (68 species and 283 reactions) were implemented in the CONVERGE CFD to simulate the spray and combustion processes of the two fuels. Tetradecane (C14H30) and n- heptane (C7H 16) were used as surrogates for diesel. For the palm biodiesel, the mixture of methyl decanoate (C11H20O2), methyl-9-decenoate (C11H19O2) and n-heptane was used as surrogate. The palm biodiesel surrogates were combined in proportions based on the previous GC-MS results for the five major biodiesel components namely methyl palmitate, methyl stearate, methyl oleate, methyl linoleate and methyl linolenate. The Favre-Averaged Navier Stokes based simulation using the renormalization group (RNG) k-ε turbulent model was implemented in the numerical calculations of the spray formation processes while the SAGE chemical kinetic solver is used for the detailed kinetic modeling. The SAGE chemical kinetic solver is directly coupled with the gas phase calculations by renormalization group (RNG) k-ε turbulent model using a well-stirred reactor model. Validations of the spray liquid length, ignition delay and flame lift-off length data were performed against previous experimental results. The simulated liquid length, ignition delay and flame lift-off length were validated at an ambient density of 15kg/m3, and injection pressure conditions of 100, 200 and 300 MPa were utilized. The predicted liquid length, ignition delay and flame lift-off length agree with the trends obtained in the experimental data at all injection conditions. Copyright © 2014 SAE International.

A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

Directory of Open Access Journals (Sweden)

M. De Lucia

2015-02-01

Full Text Available Fully coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i that the presence of CO2 is the only driving force for chemical reactions and (ii that its migration in the reservoir is only marginally affected by immobilisation due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany, both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is shown to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g. by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids of the order of millions of elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

Efficient Scheme for Chemical Flooding Simulation

Directory of Open Access Journals (Sweden)

Braconnier Benjamin

2014-07-01

Full Text Available In this paper, we investigate an efficient implicit scheme for the numerical simulation of chemical enhanced oil recovery technique for oil fields. For the sake of brevity, we only focus on flows with polymer to describe the physical and numerical models. In this framework, we consider a black oil model upgraded with the polymer modeling. We assume the polymer only transported in the water phase or adsorbed on the rock following a Langmuir isotherm. The polymer reduces the water phase mobility which can change drastically the behavior of water oil interfaces. Then, we propose a fractional step technique to resolve implicitly the system. The first step is devoted to the resolution of the black oil subsystem and the second to the polymer mass conservation. In such a way, jacobian matrices coming from the implicit formulation have a moderate size and preserve solvers efficiency. Nevertheless, the coupling between the black-oil subsystem and the polymer is not fully resolved. For efficiency and accuracy comparison, we propose an explicit scheme for the polymer for which large time step is prohibited due to its CFL (Courant-Friedrichs-Levy criterion and consequently approximates accurately the coupling. Numerical experiments with polymer are simulated : a core flood, a 5-spot reservoir with surfactant and ions and a 3D real case. Comparisons are performed between the polymer explicit and implicit scheme. They prove that our polymer implicit scheme is efficient, robust and resolves accurately the coupling physics. The development and the simulations have been performed with the software PumaFlow [PumaFlow (2013 Reference manual, release V600, Beicip Franlab].

Simulation of convection-driven wet-chemical etching

NARCIS (Netherlands)

Driesen, C.H.

1999-01-01

a wet-chemical etching process, the resulting etched shape is smaller than the originally designed shape at the mask. This is caused by the fact that, as soon as material next to the mask is dissolved, material under the mask will be dissolved too. This is the so-called undercut effect. During an

From mineral processing to waste treatment: an open-mind process simulator

International Nuclear Information System (INIS)

Guillaneau, J.C.; Brochot, S.; Durance, M.V.; Villeneuve, J.; Fourniguet, G.; Vedrine, H.; Sandvik, K.; Reuter, M.

1999-01-01

More than two hundred companies are using the USIM PAC process simulator within the mineral industry world-wide. Either for design or plant adaptation, simulation is increasingly supporting the process Engineer in his activities. From the mineral field, new domains have been concerned by this model-based approach as new models are developed and new applications involving solid waste appears. Examples are presented in bio-processing, steel-making flue dust treatment for zinc valorisation, soil decontamination or urban waste valorisation (sorting, composting and incineration). (author)

Microbial production of bulk chemicals: development of anaerobic processes

NARCIS (Netherlands)

Weusthuis, R.A.; Lamot, I.; Oost, van der J.; Sanders, J.P.M.

2011-01-01

nnovative fermentation processes are necessary for the cost-effective production of bulk chemicals from renewable resources. Current microbial processes are either anaerobic processes, with high yield and productivity, or less-efficient aerobic processes. Oxygen utilization plays an important role

Two-dimensional simulation of sintering process

International Nuclear Information System (INIS)

Vasconcelos, Vanderley de; Pinto, Lucio Carlos Martins; Vasconcelos, Wander L.

1996-01-01

The results of two-dimensional simulations are directly applied to systems in which one of the dimensions is much smaller than the others, and to sections of three dimensional models. Moreover, these simulations are the first step of the analysis of more complex three-dimensional systems. In this work, two basic features of the sintering process are studied: the types of particle size distributions related to the powder production processes and the evolution of geometric parameters of the resultant microstructures during the solid-state sintering. Random packing of equal spheres is considered in the sintering simulation. The packing algorithm does not take into account the interactive forces between the particles. The used sintering algorithm causes the densification of the particle set. (author)

Dual simulation of the massless lattice Schwinger model with topological term and non-zero chemical potential

Science.gov (United States)

Göschl, Daniel

2018-03-01

We discuss simulation strategies for the massless lattice Schwinger model with a topological term and finite chemical potential. The simulation is done in a dual representation where the complex action problem is solved and the partition function is a sum over fermion loops, fermion dimers and plaquette-occupation numbers. We explore strategies to update the fermion loops coupled to the gauge degrees of freedom and check our results with conventional simulations (without topological term and at zero chemical potential), as well as with exact summation on small volumes. Some physical implications of the results are discussed.

Manufacturing Process Simulation of Large-Scale Cryotanks

Science.gov (United States)

Babai, Majid; Phillips, Steven; Griffin, Brian

2003-01-01

NASA's Space Launch Initiative (SLI) is an effort to research and develop the technologies needed to build a second-generation reusable launch vehicle. It is required that this new launch vehicle be 100 times safer and 10 times cheaper to operate than current launch vehicles. Part of the SLI includes the development of reusable composite and metallic cryotanks. The size of these reusable tanks is far greater than anything ever developed and exceeds the design limits of current manufacturing tools. Several design and manufacturing approaches have been formulated, but many factors must be weighed during the selection process. Among these factors are tooling reachability, cycle times, feasibility, and facility impacts. The manufacturing process simulation capabilities available at NASA.s Marshall Space Flight Center have played a key role in down selecting between the various manufacturing approaches. By creating 3-D manufacturing process simulations, the varying approaches can be analyzed in a virtual world before any hardware or infrastructure is built. This analysis can detect and eliminate costly flaws in the various manufacturing approaches. The simulations check for collisions between devices, verify that design limits on joints are not exceeded, and provide cycle times which aide in the development of an optimized process flow. In addition, new ideas and concerns are often raised after seeing the visual representation of a manufacturing process flow. The output of the manufacturing process simulations allows for cost and safety comparisons to be performed between the various manufacturing approaches. This output helps determine which manufacturing process options reach the safety and cost goals of the SLI. As part of the SLI, The Boeing Company was awarded a basic period contract to research and propose options for both a metallic and a composite cryotank. Boeing then entered into a task agreement with the Marshall Space Flight Center to provide manufacturing

General simulation algorithm for autocorrelated binary processes.

Science.gov (United States)

Serinaldi, Francesco; Lombardo, Federico

2017-02-01

The apparent ubiquity of binary random processes in physics and many other fields has attracted considerable attention from the modeling community. However, generation of binary sequences with prescribed autocorrelation is a challenging task owing to the discrete nature of the marginal distributions, which makes the application of classical spectral techniques problematic. We show that such methods can effectively be used if we focus on the parent continuous process of beta distributed transition probabilities rather than on the target binary process. This change of paradigm results in a simulation procedure effectively embedding a spectrum-based iterative amplitude-adjusted Fourier transform method devised for continuous processes. The proposed algorithm is fully general, requires minimal assumptions, and can easily simulate binary signals with power-law and exponentially decaying autocorrelation functions corresponding, for instance, to Hurst-Kolmogorov and Markov processes. An application to rainfall intermittency shows that the proposed algorithm can also simulate surrogate data preserving the empirical autocorrelation.

General simulation algorithm for autocorrelated binary processes

Science.gov (United States)

Serinaldi, Francesco; Lombardo, Federico

2017-02-01

The apparent ubiquity of binary random processes in physics and many other fields has attracted considerable attention from the modeling community. However, generation of binary sequences with prescribed autocorrelation is a challenging task owing to the discrete nature of the marginal distributions, which makes the application of classical spectral techniques problematic. We show that such methods can effectively be used if we focus on the parent continuous process of beta distributed transition probabilities rather than on the target binary process. This change of paradigm results in a simulation procedure effectively embedding a spectrum-based iterative amplitude-adjusted Fourier transform method devised for continuous processes. The proposed algorithm is fully general, requires minimal assumptions, and can easily simulate binary signals with power-law and exponentially decaying autocorrelation functions corresponding, for instance, to Hurst-Kolmogorov and Markov processes. An application to rainfall intermittency shows that the proposed algorithm can also simulate surrogate data preserving the empirical autocorrelation.

Simulating chemical systems : MPI and GPU parallelization of novel SD algorithms

NARCIS (Netherlands)

Goga, N.

Molecular dynamics is used for simulating chemical systems with the goal of studying a large range of phenomena starting from cell structures to the design of new materials, drugs, etc. A very important component of molecular dynamics is the use of well-suited atomistic and molecular modelling of

First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study.

Science.gov (United States)

Van Speybroeck, Veronique; De Wispelaere, Kristof; Van der Mynsbrugge, Jeroen; Vandichel, Matthias; Hemelsoet, Karen; Waroquier, Michel

2014-11-07

To optimally design next generation catalysts a thorough understanding of the chemical phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the reaction mechanism, it is also essential to be able to predict accurate rate constants. Molecular modeling has become a ubiquitous tool within the field of heterogeneous catalysis. Herein, we review current computational procedures to determine chemical kinetics from first principles, thus by using no experimental input and by modeling the catalyst and reacting species at the molecular level. Therefore, we use the methanol-to-olefin (MTO) process as a case study to illustrate the various theoretical concepts. This process is a showcase example where rational design of the catalyst was for a long time performed on the basis of trial and error, due to insufficient knowledge of the mechanism. For theoreticians the MTO process is particularly challenging as the catalyst has an inherent supramolecular nature, for which not only the Brønsted acidic site is important but also organic species, trapped in the zeolite pores, must be essentially present during active catalyst operation. All these aspects give rise to specific challenges for theoretical modeling. It is shown that present computational techniques have matured to a level where accurate enthalpy barriers and rate constants can be predicted for reactions occurring at a single active site. The comparison with experimental data such as apparent kinetic data for well-defined elementary reactions has become feasible as current computational techniques also allow predicting adsorption enthalpies with reasonable accuracy. Real catalysts are truly heterogeneous in a space- and time-like manner. Future theory developments should focus on extending our view towards phenomena occurring at longer length and time scales and integrating information from various scales towards a unified understanding of the catalyst. Within this respect molecular

Simulation of convection-driven wet-chemical etching

NARCIS (Netherlands)

Driesen, C.H.

1999-01-01

In a wet-chemical etching process, the resulting etched shape is smaller than the originally designed shape at the mask. This is caused by the fact that, as soon as material next to the mask is dissolved, material under the mask will be dissolved too. This is the so-called undercut effect. During an

Chemical Processing Department monthly report, June 1958

Energy Technology Data Exchange (ETDEWEB)

1958-07-22

This report for June 1958, from the Chemical Processing Department at HAPO, discusses the following: Production operation; Purex and Redox operation; Finished products operation; maintenance; Financial operations; facilities engineering; research; and employee relations.

Chemical Processing Division monthly report, January 1966

Energy Technology Data Exchange (ETDEWEB)

Reed, P.E.

1966-02-21

This report, from the Chemical Processing Department at HAPO for January 1966, discusses the following: Production operation; Purex and Redox operation; Finished products operation; maintenance; Financial operations; facilities engineering; research; and employee relations.

Chemical Processing Department monthly report, March 1961

Energy Technology Data Exchange (ETDEWEB)

1961-04-21

This report for March 1961, from the Chemical Processing Department at HAPO, discusses the following: Production operation; Purex and Redox operation; Finished products operation; maintenance: Financial operations; facilities engineering; research; and employee relations.

Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling.

Science.gov (United States)

Núñez, M; Robie, T; Vlachos, D G

2017-10-28

Kinetic Monte Carlo (KMC) simulation provides insights into catalytic reactions unobtainable with either experiments or mean-field microkinetic models. Sensitivity analysis of KMC models assesses the robustness of the predictions to parametric perturbations and identifies rate determining steps in a chemical reaction network. Stiffness in the chemical reaction network, a ubiquitous feature, demands lengthy run times for KMC models and renders efficient sensitivity analysis based on the likelihood ratio method unusable. We address the challenge of efficiently conducting KMC simulations and performing accurate sensitivity analysis in systems with unknown time scales by employing two acceleration techniques: rate constant rescaling and parallel processing. We develop statistical criteria that ensure sufficient sampling of non-equilibrium steady state conditions. Our approach provides the twofold benefit of accelerating the simulation itself and enabling likelihood ratio sensitivity analysis, which provides further speedup relative to finite difference sensitivity analysis. As a result, the likelihood ratio method can be applied to real chemistry. We apply our methodology to the water-gas shift reaction on Pt(111).

Development of Computer Aided Modelling Templates for Model Re-use in Chemical and Biochemical Process and Product Design: Importand export of models

DEFF Research Database (Denmark)

Fedorova, Marina; Tolksdorf, Gregor; Fillinger, Sandra

2015-01-01

been established, in order to provide a wider range of modelling capabilities. Through this link, developed models can be exported/imported to/from other modelling-simulation software environments to allow model reusability in chemical and biochemical product and process design. The use of this link...

Virtual milk for modelling and simulation of dairy processes.

Science.gov (United States)

Munir, M T; Zhang, Y; Yu, W; Wilson, D I; Young, B R

2016-05-01

The modeling of dairy processing using a generic process simulator suffers from shortcomings, given that many simulators do not contain milk components in their component libraries. Recently, pseudo-milk components for a commercial process simulator were proposed for simulation and the current work extends this pseudo-milk concept by studying the effect of both total milk solids and temperature on key physical properties such as thermal conductivity, density, viscosity, and heat capacity. This paper also uses expanded fluid and power law models to predict milk viscosity over the temperature range from 4 to 75°C and develops a succinct regressed model for heat capacity as a function of temperature and fat composition. The pseudo-milk was validated by comparing the simulated and actual values of the physical properties of milk. The milk thermal conductivity, density, viscosity, and heat capacity showed differences of less than 2, 4, 3, and 1.5%, respectively, between the simulated results and actual values. This work extends the capabilities of the previously proposed pseudo-milk and of a process simulator to model dairy processes, processing different types of milk (e.g., whole milk, skim milk, and concentrated milk) with different intrinsic compositions, and to predict correct material and energy balances for dairy processes. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Production Logistics Simulation Supported by Process Description Languages

Directory of Open Access Journals (Sweden)

Bohács Gábor

2016-03-01

Full Text Available The process description languages are used in the business may be useful in the optimization of logistics processes too. The process description languages would be the obvious solution for process control, to handle the main sources of faults and to give a correct list of what to do during the logistics process. Related to this, firstly, the paper presents the main features of the frequent process description languages. The following section describes the currently most used process modelling languages, in the areas of production and construction logistics. In addition, the paper gives some examples of logistics simulation, as another very important field of logistics system modelling. The main edification of the paper, the logistics simulation supported by process description languages. The paper gives a comparison of a Petri net formal representation and a Simul8 model, through a construction logistics model, as the major contribution of the research.

On mathematical modeling and numerical simulation of chemical kinetics in turbulent lean premixed combustion

Energy Technology Data Exchange (ETDEWEB)

Lilleberg, Bjorn

2011-07-01

This thesis investigates turbulent reacting lean premixed flows with detailed treatment of the chemistry. First, the fundamental equations which govern laminar and turbulent reacting flows are presented. A perfectly stirred reactor numerical code is developed to investigate the role of unmixedness and chemical kinetics in driving combustion instabilities. This includes both global single-step and detailed chemical kinetic mechanisms. The single-step mechanisms predict to some degree a similar behavior as the detailed mechanisms. However, it is shown that simple mechanisms can by themselves introduce instabilities. Magnussens Eddy Dissipation Concept (EDC) for turbulent combustion is implemented in the open source CFD toolbox OpenFOAM R for treatment of both fast and detailed chemistry. RANS turbulence models account for the turbulent compressible flow. A database of pre-calculated chemical time scales, which contains the influence of chemical kinetics, is coupled to EDC with fast chemistry to account for local extinction in both diffusion and premixed flames. Results are compared to fast and detailed chemistry calculations. The inclusion of the database shows significantly better results than the fast chemistry calculations while having a comparably small computational cost. Numerical simulations of four piloted lean premixed jet flames falling into the 'well stirred reactor/broken reaction zones' regime, with strong finite-rate chemistry effects, are performed. Measured and predicted scalars compare well for the two jets with the lowest velocities. The two jets with the highest velocities experience extinction and reignition, and the simulations are able to capture the decrease and increase of the OH mass fractions, but the peak values are higher than in the experiments. Also numerical simulations of a lean premixed lifted jet flame with high sensitivity to turbulence modeling and chemical kinetics are performed. Limitations of the applied turbulence and

New Vistas in Chemical Product and Process Design.

Science.gov (United States)

Zhang, Lei; Babi, Deenesh K; Gani, Rafiqul

2016-06-07

Design of chemicals-based products is broadly classified into those that are process centered and those that are product centered. In this article, the designs of both classes of products are reviewed from a process systems point of view; developments related to the design of the chemical product, its corresponding process, and its integration are highlighted. Although significant advances have been made in the development of systematic model-based techniques for process design (also for optimization, operation, and control), much work is needed to reach the same level for product design. Timeline diagrams illustrating key contributions in product design, process design, and integrated product-process design are presented. The search for novel, innovative, and sustainable solutions must be matched by consideration of issues related to the multidisciplinary nature of problems, the lack of data needed for model development, solution strategies that incorporate multiscale options, and reliability versus predictive power. The need for an integrated model-experiment-based design approach is discussed together with benefits of employing a systematic computer-aided framework with built-in design templates.

Intelligent Controller Design for a Chemical Process

OpenAIRE

Mr. Glan Devadhas G; Dr.Pushpakumar S.

2010-01-01

Chemical process control is a challenging problem due to the strong on*line non*linearity and extreme sensitivity to disturbances of the process. Ziegler – Nichols tuned PI and PID controllers are found to provide poor performances for higher*order and non–linear systems. This paper presents an application of one*step*ahead fuzzy as well as ANFIS (adaptive*network*based fuzzy inference system) tuning scheme for an Continuous Stirred Tank Reactor CSTR process. The controller is designed based ...

Stochastic Simulation of Process Calculi for Biology

Directory of Open Access Journals (Sweden)

Andrew Phillips

2010-10-01

Full Text Available Biological systems typically involve large numbers of components with complex, highly parallel interactions and intrinsic stochasticity. To model this complexity, numerous programming languages based on process calculi have been developed, many of which are expressive enough to generate unbounded numbers of molecular species and reactions. As a result of this expressiveness, such calculi cannot rely on standard reaction-based simulation methods, which require fixed numbers of species and reactions. Rather than implementing custom stochastic simulation algorithms for each process calculus, we propose to use a generic abstract machine that can be instantiated to a range of process calculi and a range of reaction-based simulation algorithms. The abstract machine functions as a just-in-time compiler, which dynamically updates the set of possible reactions and chooses the next reaction in an iterative cycle. In this short paper we give a brief summary of the generic abstract machine, and show how it can be instantiated with the stochastic simulation algorithm known as Gillespie's Direct Method. We also discuss the wider implications of such an abstract machine, and outline how it can be used to simulate multiple calculi simultaneously within a common framework.

Persistence of pathogenic prion protein during simulated wastewater treatment processes

Science.gov (United States)

Hinckley, G.T.; Johnson, C.J.; Jacobson, K.H.; Bartholomay, C.; Mcmahon, K.D.; McKenzie, D.; Aiken, Judd M.; Pedersen, J.A.

2008-01-01

Transmissible spongiform encephalopathies (TSEs, prion diseases) are a class of fatal neurodegenerative diseases affecting a variety of mammalian species including humans. A misfolded form of the prion protein (PrP TSE) is the major, if not sole, component of the infectious agent. Prions are highly resistant to degradation and to many disinfection procedures suggesting that, if prions enter wastewater treatment systems through sewers and/or septic systems (e.g., from slaughterhouses, necropsy laboratories, rural meat processors, private game dressing) or through leachate from landfills that have received TSE-contaminated material, prions could survive conventional wastewater treatment Here, we report the results of experiments examining the partitioning and persistence of PrPTSE during simulated wastewater treatment processes including activated and mesophilic anaerobic sludge digestion. Incubation with activated sludge did not result in significant PrPTSE degradation. PrPTSE and prion infectivity partitioned strongly to activated sludge solids and are expected to enter biosolids treatment processes. A large fraction of PrPTSE survived simulated mesophilic anaerobic sludge digestion. The small reduction in recoverable PrPTSE after 20-d anaerobic sludge digestion appeared attributable to a combination of declining extractability with time and microbial degradation. Our results suggest that if prions were to enter municipal wastewater treatment systems, most would partition to activated sludge solids, survive mesophilic anaerobic digestion, and be present in treated biosolids. ?? 2008 American Chemical Society.

Atomistic simulations of dislocation processes in copper

DEFF Research Database (Denmark)

Vegge, T.; Jacobsen, K.W.

2002-01-01

We discuss atomistic simulations of dislocation processes in copper based on effective medium theory interatomic potentials. Results on screw dislocation structures and processes are reviewed with particular focus on point defect mobilities and processes involving cross slip. For example......, the stability of screw dislocation dipoles is discussed. We show that the presence of jogs will strongly influence cross slip barriers and dipole stability. We furthermore present some new results on jogged edge dislocations and edge dislocation dipoles. The jogs are found to be extended, and simulations...

Chemical Processing Division monthly report, November 1966

Energy Technology Data Exchange (ETDEWEB)

Reed, P.E.

1966-12-21

This report, from the Chemical Processing Department at HAPO for November 1966, discusses the following: Production operation; Purex and Redox operation; Finished products operation; maintenance; Financial operations; facilities engineering; research; and employee-relations, and waste management.

Transient simulation of an endothermic chemical process facility coupled to a high temperature reactor: Model development and validation

International Nuclear Information System (INIS)

Brown, Nicholas R.; Seker, Volkan; Revankar, Shripad T.; Downar, Thomas J.

2012-01-01

Highlights: ► Models for PBMR and thermochemical sulfur cycle based hydrogen plant are developed. ► Models are validated against available data in literature. ► Transient in coupled reactor and hydrogen plant system is studied. ► For loss-of-heat sink accident, temperature feedback within the reactor core enables shut down of the reactor. - Abstract: A high temperature reactor (HTR) is a candidate to drive high temperature water-splitting using process heat. While both high temperature nuclear reactors and hydrogen generation plants have high individual degrees of development, study of the coupled plant is lacking. Particularly absent are considerations of the transient behavior of the coupled plant, as well as studies of the safety of the overall plant. The aim of this document is to contribute knowledge to the effort of nuclear hydrogen generation. In particular, this study regards identification of safety issues in the coupled plant and the transient modeling of some leading candidates for implementation in the Nuclear Hydrogen Initiative (NHI). The Sulfur Iodine (SI) and Hybrid Sulfur (HyS) cycles are considered as candidate hydrogen generation schemes. Three thermodynamically derived chemical reaction chamber models are coupled to a well-known reference design of a high temperature nuclear reactor. These chemical reaction chamber models have several dimensions of validation, including detailed steady state flowsheets, integrated loop test data, and bench scale chemical kinetics. The models and coupling scheme are presented here, as well as a transient test case initiated within the chemical plant. The 50% feed flow failure within the chemical plant results in a slow loss-of-heat sink (LOHS) accident in the nuclear reactor. Due to the temperature feedback within the reactor core the nuclear reactor partially shuts down over 1500 s. Two distinct regions are identified within the coupled plant response: (1) immediate LOHS due to the loss of the sulfuric

Chemical Changes in Carbohydrates Produced by Thermal Processing.

Science.gov (United States)

Hoseney, R. Carl

1984-01-01

Discusses chemical changes that occur in the carbohydrates found in food products when these products are subjected to thermal processing. Topics considered include browning reactions, starch found in food systems, hydrolysis of carbohydrates, extrusion cooking, processing of cookies and candies, and alterations in gums. (JN)

An application of object-oriented programming to process simulation

International Nuclear Information System (INIS)

Robinson, J.T.; Otaduy, P.J.

1988-01-01

This paper discusses the application of object-oriented programming to dynamic simulation of continuous processes. Processes may be modeled using this technique as a collection of objects which communicate with each other via message passing. Arriving messages invoke methods that describe the state and/or dynamic behavior of the receiving object. The objects fall into four broad categories actual plant components such as pumps, pipes, and tanks, abstract objects such as heat sources and conductors, plant systems such as flow loops, and simulation control and interface objects. This technique differs from traditional approaches to process simulation, in which the process is represented by either a system of differential equations or a block diagram of mathematical operators. The use of objects minimizes the representational gap between the model and actual process. From the users point of view, construction of a simulation model becomes equivalent to drawing a plant schematic. As an example application, a package developed for the simulation of nuclear power plants is described. The package allows users to build simulation models by selecting iconic representations of plant components from a menu and connecting them with a mouse. Objects for generating a mathematical model of the system and for controlling the simulation are automatically generated, freeing the user to concentrate on describing his process. This example illustrates the use of object-oriented programming to create a highly interactive and automated simulation environment. 2 figs

Simulation of Glass Fiber Forming Processes

DEFF Research Database (Denmark)

Von der Ohe, Renate

Two glass fiber forming processes have been simulated using FEM, which are the drawing of continuous glass fibers for reinforcement purposes and the spinning of discontinuous glass fibers - stone wool for insulation. The aim of this work was to set up a numerical model for each process, and to use...... this model in finding relationships between the production conditions and the resulting fiber properties. For both processes, a free surface with large deformation and radiative and convective heat transfer must be taken into account. The continuous fiber drawing has been simulated successfully......, and parametric studies have been made. Several properties that characterize the process have been calculated, and the relationship between the fictive temperature and the cooling rate of the fibers has been found. The model for the discontinuous fiber spinning was brought to the limits of the commercial code...

Supporting interpretation of dynamic simulation. Application to chemical kinetic models; Aides a l`interpretation de simulations dynamiques. Application aux modeles de cinetique chimique

Energy Technology Data Exchange (ETDEWEB)

Braunschweig, B

1998-04-22

Numerous scientific and technical domains make constant use of dynamical simulations. Such simulators are put in the hands of a growing number of users. This phenomenon is due both to the extraordinary increase in computing performance, and to better graphical user interfaces which make simulation models easy to operate. But simulators are still computer programs which produce series of numbers from other series of numbers, even if they are displayed graphically. This thesis presents new interaction paradigms between a dynamical simulator and its user. The simulator produces a self-made interpretation of its results, thanks to a dedicated representation of its domain with objects. It shows dominant cyclic mechanisms identified by their instantaneous loop gain estimates, it uses a notion of episodes for splitting the simulation into homogeneous time intervals, and completes this by animations which rely on the graphical structure of the system. These new approaches are demonstrated with examples from chemical kinetics, because of the energic and exemplary characteristics of the encountered behaviors. They are implemented in the Spike software, Software Platform for Interactive Chemical Kinetics Experiments. Similar concepts are also shown in two other domains: interpretation of seismic wave propagation, and simulation of large projects. (author) 95 refs.

Cyto-Sim: a formal language model and stochastic simulator of membrane-enclosed biochemical processes.

Science.gov (United States)

Sedwards, Sean; Mazza, Tommaso

2007-10-15

Compartments and membranes are the basis of cell topology and more than 30% of the human genome codes for membrane proteins. While it is possible to represent compartments and membrane proteins in a nominal way with many mathematical formalisms used in systems biology, few, if any, explicitly model the topology of the membranes themselves. Discrete stochastic simulation potentially offers the most accurate representation of cell dynamics. Since the details of every molecular interaction in a pathway are often not known, the relationship between chemical species in not necessarily best described at the lowest level, i.e. by mass action. Simulation is a form of computer-aided analysis, relying on human interpretation to derive meaning. To improve efficiency and gain meaning in an automatic way, it is necessary to have a formalism based on a model which has decidable properties. We present Cyto-Sim, a stochastic simulator of membrane-enclosed hierarchies of biochemical processes, where the membranes comprise an inner, outer and integral layer. The underlying model is based on formal language theory and has been shown to have decidable properties (Cavaliere and Sedwards, 2006), allowing formal analysis in addition to simulation. The simulator provides variable levels of abstraction via arbitrary chemical kinetics which link to ordinary differential equations. In addition to its compact native syntax, Cyto-Sim currently supports models described as Petri nets, can import all versions of SBML and can export SBML and MATLAB m-files. Cyto-Sim is available free, either as an applet or a stand-alone Java program via the web page (http://www.cosbi.eu/Rpty_Soft_CytoSim.php). Other versions can be made available upon request.

Investigation of detached recombining deuterium plasma and carbon chemical erosion in the toroidal divertor simulator NAGDIS-T

International Nuclear Information System (INIS)

Yada, K.; Matsui, N.; Ohno, N.; Kajita, S.; Takamura, S.; Takagi, M.

2009-01-01

Detached deuterium recombining plasma has been generated in the toroidal divertor simulator. The electron temperature (0.1-0.4 eV) and density (∼10 18 m -3 ) in the detached plasmas were evaluated with a spectroscopic method using a series of deuterium Balmer line emission from highly excited levels and the Stark broadening of D(2-12). We have investigated the role of volume plasma recombination through Electron-Ion Recombination (EIR) and Molecular Activated Recombination (MAR) processes. Moreover, the carbon erosion in the detached deuterium plasma has been studied with a weight loss method. It is found that deuterium neutrals generated by EIR process could have strong influence on the carbon chemical erosion.

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Directory of Open Access Journals (Sweden)

Juan P. Marcolongo

2018-03-01

Full Text Available In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU, that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

Business process simulation : how to get it right?

NARCIS (Netherlands)

Aalst, van der W.M.P.; Nakatumba, J.; Rozinat, A.; Russell, N.C.

2008-01-01

Although simulation is typically considered as relevant and highly applicable, in reality the use of simulation is limited. Many organizations have tried to use simulation to analyze their business processes at some stage. However, few are using simulation in a structured and effective manner. This

Business process simulation : how to get it right?

NARCIS (Netherlands)

Aalst, van der W.M.P.; Nakatumba, J.; Rozinat, A.; Russell, N.C.

2008-01-01

Abstract. Although simulation is typically considered as relevant and highly applicable, in reality the use of simulation is limited. Many organizations have tried to use simulation to analyze their business processes at some stage. However, few are using simulation in a structured and e.ective

Identification of vapor-phase chemical warfare agent simulants and rocket fuels using laser-induced breakdown spectroscopy

International Nuclear Information System (INIS)

Stearns, Jaime A.; McElman, Sarah E.; Dodd, James A.

2010-01-01

Application of laser-induced breakdown spectroscopy (LIBS) to the identification of security threats is a growing area of research. This work presents LIBS spectra of vapor-phase chemical warfare agent simulants and typical rocket fuels. A large dataset of spectra was acquired using a variety of gas mixtures and background pressures and processed using partial least squares analysis. The five compounds studied were identified with a 99% success rate by the best method. The temporal behavior of the emission lines as a function of chamber pressure and gas mixture was also investigated, revealing some interesting trends that merit further study.

Identification of vapor-phase chemical warfare agent simulants and rocket fuels using laser-induced breakdown spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Stearns, Jaime A.; McElman, Sarah E.; Dodd, James A.

2010-05-01

Application of laser-induced breakdown spectroscopy (LIBS) to the identification of security threats is a growing area of research. This work presents LIBS spectra of vapor-phase chemical warfare agent simulants and typical rocket fuels. A large dataset of spectra was acquired using a variety of gas mixtures and background pressures and processed using partial least squares analysis. The five compounds studied were identified with a 99% success rate by the best method. The temporal behavior of the emission lines as a function of chamber pressure and gas mixture was also investigated, revealing some interesting trends that merit further study.

Simulation of the Nitriding Process

Science.gov (United States)

Krukovich, M. G.

2004-01-01

Simulation of the nitriding process makes it possible to solve many practical problems of process control, prediction of results, and development of new treatment modes and treated materials. The presented classification systematizes nitriding processes and processes based on nitriding, enables consideration of the theory and practice of an individual process in interrelation with other phenomena, outlines ways for intensification of various process variants, and gives grounds for development of recommendations for controlling the structure and properties of the obtained layers. The general rules for conducting the process and formation of phases in the layer and properties of the treated surfaces are used to create a prediction computational model based on analytical, numerical, and empirical approaches.

Virtual Collaborative Simulation Environment for Integrated Product and Process Development

Science.gov (United States)

Gulli, Michael A.

1997-01-01

Deneb Robotics is a leader in the development of commercially available, leading edge three- dimensional simulation software tools for virtual prototyping,, simulation-based design, manufacturing process simulation, and factory floor simulation and training applications. Deneb has developed and commercially released a preliminary Virtual Collaborative Engineering (VCE) capability for Integrated Product and Process Development (IPPD). This capability allows distributed, real-time visualization and evaluation of design concepts, manufacturing processes, and total factory and enterprises in one seamless simulation environment.

A methodology for fault diagnosis in large chemical processes and an application to a multistage flash desalination process: Part I

International Nuclear Information System (INIS)

Tarifa, Enrique E.; Scenna, Nicolas J.

1998-01-01

This work presents a new strategy for fault diagnosis in large chemical processes (E.E. Tarifa, Fault diagnosis in complex chemistries plants: plants of large dimensions and batch processes. Ph.D. thesis, Universidad Nacional del Litoral, Santa Fe, 1995). A special decomposition of the plant is made in sectors. Afterwards each sector is studied independently. These steps are carried out in the off-line mode. They produced vital information for the diagnosis system. This system works in the on-line mode and is based on a two-tier strategy. When a fault is produced, the upper level identifies the faulty sector. Then, the lower level carries out an in-depth study that focuses only on the critical sectors to identify the fault. The loss of information produced by the process partition may cause spurious diagnosis. This problem is overcome at the second level using qualitative simulation and fuzzy logic. In the second part of this work, the new methodology is tested to evaluate its performance in practical cases. A multiple stage flash desalination system (MSF) is chosen because it is a complex system, with many recycles and variables to be supervised. The steps for the knowledge base generation and all the blocks included in the diagnosis system are analyzed. Evaluation of the diagnosis performance is carried out using a rigorous dynamic simulator

SIMULATION AS A TOOL FOR PROCESS OPTIMIZATION OF LOGISTIC SYSTEMS

Directory of Open Access Journals (Sweden)

Radko Popovič

2015-09-01

Full Text Available The paper deals with the simulation of the production processes, especially module of Siemens Tecnomatix software. Tecnomatix Process Simulate is designed for building new or modifying existing production processes. The simulation created in this software has a posibility for fast testing of planned changes or improvements of the production processes. On the base of simulation you can imagine the future picture of the real production system. 3D Simulation can reflects the actual status and conditions on the running system and of course, after some improvements, it can show the possible figure of the production system.

[Endoscopic diagnosis of local chemical burn of mucous membranes of the stomach, induced with the purpose of simulation of gastric ulcer].

Science.gov (United States)

Byzov, N V; Plekhanov, V N

2013-01-01

With the purpose of improvement of diagnosis of induced gastric ulcer were examined 11 patients who took aggressive agents for simulation of gastric ulcer and 33 patients who took pseudo-aggressive agents. Observables, conduced diagnosis of local chemical burn of mucous coat of stomach during initial 6 days after taking aggressive agents. Stages of ulcerous process, resulting from local chemical burn of mucous coat of stomach, coressponds to real gactric ulcer. Gelatin capsule using as a container for delivery of aggressive agents, melts in stomach in 5-6 minutes after taking. Independent from body position, mucous coat of greater curvature of the stomach is damaged. It is impossible to simulate duodenal bulb ulcer using the gelatine capsule or ball made of breadcrumb. The last method of delivery of aggressive agent can damage the small intestine because of uncontrollability of the place of breaking the ball.

Direct numerical simulation of turbulent, chemically reacting flows

Science.gov (United States)

Doom, Jeffrey Joseph

This dissertation: (i) develops a novel numerical method for DNS/LES of compressible, turbulent reacting flows, (ii) performs several validation simulations, (iii) studies auto-ignition of a hydrogen vortex ring in air and (iv) studies a hydrogen/air turbulent diffusion flame. The numerical method is spatially non-dissipative, implicit and applicable over a range of Mach numbers. The compressible Navier-Stokes equations are rescaled so that the zero Mach number equations are discretely recovered in the limit of zero Mach number. The dependent variables are co--located in space, and thermodynamic variables are staggered from velocity in time. The algorithm discretely conserves kinetic energy in the incompressible, inviscid, non--reacting limit. The chemical source terms are implicit in time to allow for stiff chemical mechanisms. The algorithm is readily applicable to complex chemical mechanisms. Good results are obtained for validation simulations. The algorithm is used to study auto-ignition in laminar vortex rings. A nine species, nineteen reaction mechanism for H2/air combustion proposed by Mueller et al. [37] is used. Diluted H 2 at ambient temperature (300 K) is injected into hot air. The simulations study the effect of fuel/air ratio, oxidizer temperature, Lewis number and stroke ratio (ratio of piston stroke length to diameter). Results show that auto--ignition occurs in fuel lean, high temperature regions with low scalar dissipation at a 'most reactive' mixture fraction, zeta MR (Mastorakos et al. [32]). Subsequent evolution of the flame is not predicted by zetaMR; a most reactive temperature TMR is defined and shown to predict both the initial auto-ignition as well as subsequent evolution. For stroke ratios less than the formation number, ignition in general occurs behind the vortex ring and propagates into the core. At higher oxidizer temperatures, ignition is almost instantaneous and occurs along the entire interface between fuel and oxidizer. For stroke

PROCESS SIMULATION IN SUPPLY CHAIN USING LOGWARE SOFTWARE

OpenAIRE

Sebastian Kot; Beata Åšlusarczyk

2009-01-01

The authors present basis of simulation usage in managerial decisionsupport focusing on the supply chain processes. In the beginning the need for simulationis presented, then advantages and disadvantages of simulation experiments and thesimulation tools juxtaposition. Finally the chances of supply chain process simulationusing Logware software are presented.

Chemical Processing Department monthly report, October 1963

Energy Technology Data Exchange (ETDEWEB)

Young, J. F.; Johnson, W. E.; Reinker, P. H.; Warren, J. H.; McCullugh, R. W.; Harmon, M. K.; Gartin, W. J.; LaFollette, T. G.; Shaw, H. P.; Frank, W. S.; Grim, K. G.; Warren, J. H.

1963-11-21

This report, for October 1963 from the Chemical Processing Department at HAPO, discusses the following: Production operation; Purex and Redox operation; Finished products operation; maintenance; Financial operations; facilities engineering; research; employee relations; weapons manufacturing operation; and safety and security.

Chemical Stability Analysis of Hair Cleansing Conditioners under High-Heat Conditions Experienced during Hair Styling Processes

Directory of Open Access Journals (Sweden)

Derek A. Drechsel

2018-03-01

Full Text Available Chemical stability is a key component of ensuring that a cosmetic product is safe for consumer use. The objective of this study was to evaluate the chemical stability of commercially available hair cleansing conditioners subjected to high heat stresses from the styling processes of blow drying or straightening. Two hair cleansing conditioners were subjected to temperatures of 60 °C and 185 °C to simulate the use of a blow dryer or flatiron hair straightener, respectively and analyzed via Gas Chromatography-Mass Spectrometry (GC-MS, High-Performance Liquid Chromatography-UV (HPLC and Fourier-Transform Infrared Spectroscopy (FT-IR to capture a chemical profile of the samples. The resulting spectra from matched heated and unheated samples were compared to identify any changes in chemical composition. Overall, no differences in the spectra were observed between the heated and unheated samples at both temperatures evaluated. Specifically, no new peaks were observed during analysis, indicating that no degradation products were formed. In addition, all chemicals identified during GC-MS analysis were known listed ingredients of the products. In summary, no measurable changes in chemical composition were observed in the hair cleansing conditioner samples under high-heat stress conditions. The presented analytical methods can serve as an initial screening tool to evaluate the chemical stability of a cosmetic product under conditions of anticipated use.

General methodology for exergy balance in ProSimPlus® process simulator

International Nuclear Information System (INIS)

Ghannadzadeh, Ali; Thery-Hetreux, Raphaële; Baudouin, Olivier; Baudet, Philippe; Floquet, Pascal; Joulia, Xavier

2012-01-01

This paper presents a general methodology for exergy balance in chemical and thermal processes integrated in ProSimPlus ® as a well-adapted process simulator for energy efficiency analysis. In this work, as well as using the general expressions for heat and work streams, the whole exergy balance is presented within only one software in order to fully automate exergy analysis. In addition, after exergy balance, the essential elements such as source of irreversibility for exergy analysis are presented to help the user for modifications on either process or utility system. The applicability of the proposed methodology in ProSimPlus ® is shown through a simple scheme of Natural Gas Liquids (NGL) recovery process and its steam utility system. The methodology does not only provide the user with necessary exergetic criteria to pinpoint the source of exergy losses, it also helps the user to find the way to reduce the exergy losses. These features of the proposed exergy calculator make it preferable for its implementation in ProSimPlus ® to define the most realistic and profitable retrofit projects on the existing chemical and thermal plants. -- Highlights: ► A set of new expressions for calculation of exergy of material streams is developed. ► A general methodology for exergy balance in ProSimPlus ® is presented. ► A panel of solutions based on exergy analysis is provided to help the user for modifications on process flowsheets. ► The exergy efficiency is chosen as a variable in a bi-criteria optimization.

Computer simulation of nonequilibrium processes

International Nuclear Information System (INIS)

Wallace, D.C.

1985-07-01

The underlying concepts of nonequilibrium statistical mechanics, and of irreversible thermodynamics, will be described. The question at hand is then, how are these concepts to be realize in computer simulations of many-particle systems. The answer will be given for dissipative deformation processes in solids, on three hierarchical levels: heterogeneous plastic flow, dislocation dynamics, an molecular dynamics. Aplication to the shock process will be discussed

Effect of channel aspect ratio on chemical recuperation process in advanced aeroengines

International Nuclear Information System (INIS)

Zhang, Silong; Cui, Naigang; Xiong, Yuefei; Feng, Yu; Qin, Jiang; Bao, Wen

2017-01-01

The working process of an advanced aeroengine such as scramjet with endothermic hydrocarbon fuel cooling is a chemical recuperative cycle. The design of cooling channel in terms of engine real working conditions is very important for the chemical recuperation process. To study the effects of channel aspect ratio (AR) on chemical recuperation process of advanced aeroengines, three dimensional model of pyrolysis coolant flow inside asymmetrical rectangular cooling channels with fins is introduced and validated through experiments. Cases when AR varies from 1 to 8 are carried out. In the pyrolysis zone of the cooling channel, decreasing the channel aspect ratio can reduce the temperature difference and non-uniformity of fuel conversion in the channel cross section, and it can also increase the final conversion and corresponding chemical heat absorption. A small channel aspect ratio is beneficial for the chemical recuperation process and can guarantee the engine cooling performance in the pyrolysis zone of the cooling channel. - Highlights: • Large non-uniformity of conversion is bad for the chemical recuperation. • Small channel aspect ratio is beneficial for improving the chemical recuperation effectiveness. • Small channel aspect ratio is also beneficial for reducing the engine wall temperature.

Numerical simulation of Trichel pulses of negative DC corona discharge based on a plasma chemical model

Science.gov (United States)

Chen, Xiaoyue; Lan, Lei; Lu, Hailiang; Wang, Yu; Wen, Xishan; Du, Xinyu; He, Wangling

2017-10-01

A numerical simulation method of negative direct current (DC) corona discharge based on a plasma chemical model is presented, and a coaxial cylindrical gap is adopted. There were 15 particle species and 61 kinds of collision reactions electrons involved, and 22 kinds of reactions between ions are considered in plasma chemical reactions. Based on this method, continuous Trichel pulses are calculated on about a 100 us timescale, and microcosmic physicochemical process of negative DC corona discharge in three different periods is discussed. The obtained results show that the amplitude of Trichel pulses is between 1-2 mA, and that pulse interval is in the order of 10-5 s. The positive ions produced by avalanche ionization enhanced the electric field near the cathode at the beginning of the pulse, then disappeared from the surface of cathode. The electric field decreases and the pulse ceases to develop. The negative ions produced by attachment slowly move away from the cathode, and the electric field increases gradually until the next pulse begins to develop. The positive and negative ions with the highest density during the corona discharge process are O4+ and O3- , respectively.

Pilot scale processing of simulated Savannah River Site high level radioactive waste

International Nuclear Information System (INIS)

Hutson, N.D.; Zamecnik, J.R.; Ritter, J.A.; Carter, J.T.

1991-01-01

The Savannah River Laboratory operates the Integrated DWPF Melter System (IDMS), which is a pilot-scale test facility used in support of the start-up and operation of the US Department of Energy's Defense Waste Processing Facility (DWPF). Specifically, the IDMS is used in the evaluation of the DWPF melter and its associated feed preparation and offgass treatment systems. This article provides a general overview of some of the test work which has been conducted in the IDMS facility. The chemistry associated with the chemical treatment of the sludge (via formic acid adjustment) is discussed. Operating experiences with simulated sludge containing high levels of nitrite, mercury, and noble metals are summarized

Computer Simulation of Developmental Processes and ...

Science.gov (United States)

Rationale: Recent progress in systems toxicology and synthetic biology have paved the way to new thinking about in vitro/in silico modeling of developmental processes and toxicities, both for embryological and reproductive impacts. Novel in vitro platforms such as 3D organotypic culture models, engineered microscale tissues and complex microphysiological systems (MPS), together with computational models and computer simulation of tissue dynamics, lend themselves to a integrated testing strategies for predictive toxicology. As these emergent methodologies continue to evolve, they must be integrally tied to maternal/fetal physiology and toxicity of the developing individual across early lifestage transitions, from fertilization to birth, through puberty and beyond. Scope: This symposium will focus on how the novel technology platforms can help now and in the future, with in vitro/in silico modeling of complex biological systems for developmental and reproductive toxicity issues, and translating systems models into integrative testing strategies. The symposium is based on three main organizing principles: (1) that novel in vitro platforms with human cells configured in nascent tissue architectures with a native microphysiological environments yield mechanistic understanding of developmental and reproductive impacts of drug/chemical exposures; (2) that novel in silico platforms with high-throughput screening (HTS) data, biologically-inspired computational models of

Sustained qualification process for full scope nuclear power plant simulators

International Nuclear Information System (INIS)

Pirson, J.; Stubbe, E.; Vanhoenacker, L.

1994-01-01

In the past decade, simulator training for all nuclear power plant operators has evolved into a vital requirement. To assure a correct training, the simulator qualification process is an important issue not only for the initial validation but also following major simulator updates, which are necessary during the lifetime of the simulator. In order to avoid degradation of the simulator validated software, the modifications have to be introduced according to a rigorous methodology and a practical requalification process has to be applied. Such methodology has to be enforced at every phase of the simulator construction or updating process from plant data package constitution, over simulator software development to simulator response qualification. The initial qualification and requalification process is based on the 3 levels identified by the ANSI/ANS 3-5 standard for steady-state, operational transients and accident conditions. For the initial certification of the full scope simulators in Belgium, a practical qualification methodology has been applied, which has been adapted into a set of non regression tests for the requalification after major simulator updates. (orig.) (4 refs., 3 figs.)

Chemical precipitation processes for the treatment of aqueous radioactive waste

International Nuclear Information System (INIS)

1992-01-01

Chemical precipitation by coagulation-flocculation and sedimentation has been commonly used for many years to treat liquid (aqueous) radioactive waste. This method allows the volume of waste to be substantially reduced for further treatment or conditioning and the bulk of the waste to de discharged. Chemical precipitation is usually applied in combination with other methods as part of a comprehensive waste management scheme. As with any other technology, chemical precipitation is constantly being improved to reduce cost to increase the effectiveness and safety on the entire waste management system. The purpose of this report is to review and update the information provided in Technical Reports Series No. 89, Chemical Treatment of Radioactive Wastes, published in 1968. In this report the chemical methods currently in use for the treatment of low and intermediate level aqueous radioactive wastes are described and illustrated. Comparisons are given of the advantages and limitations of the processes, and it is noted that good decontamination and volume reduction are not the only criteria according to which a particular process should be selected. Emphasis has been placed on the need to carefully characterize each waste stream, to examine fully the effect of segregation and the importance of looking at the entire operation and not just the treatment process when planning a liquid waste treatment facility. This general approach includes local requirements and possibilities, discharge authorization, management of the concentrates, ICRP recommendations and economics. It appears that chemical precipitation process and solid-liquid separation techniques will continue to be widely used in liquid radioactive waste treatment. Current research and development is showing that combining different processes in one treatment plant can provide higher decontamination factors and smaller secondary waste arisings. Some of these processes are already being incorporated into new and

BEHAVIOR OF MERCURY DURING DWPF CHEMICAL PROCESS CELL PROCESSING

Energy Technology Data Exchange (ETDEWEB)

Zamecnik, J.; Koopman, D.

2012-04-09

The Defense Waste Processing Facility has experienced significant issues with the stripping and recovery of mercury in the Chemical Processing Cell (CPC). The stripping rate has been inconsistent, often resulting in extended processing times to remove mercury to the required endpoint concentration. The recovery of mercury in the Mercury Water Wash Tank has never been high, and has decreased significantly since the Mercury Water Wash Tank was replaced after the seventh batch of Sludge Batch 5. Since this time, essentially no recovery of mercury has been seen. Pertinent literature was reviewed, previous lab-scale data on mercury stripping and recovery was examined, and new lab-scale CPC Sludge Receipt and Adjustment Tank (SRAT) runs were conducted. For previous lab-scale data, many of the runs with sufficient mercury recovery data were examined to determine what factors affect the stripping and recovery of mercury and to improve closure of the mercury material balance. Ten new lab-scale SRAT runs (HG runs) were performed to examine the effects of acid stoichiometry, sludge solids concentration, antifoam concentration, form of mercury added to simulant, presence of a SRAT heel, operation of the SRAT condenser at higher than prototypic temperature, varying noble metals from none to very high concentrations, and higher agitation rate. Data from simulant runs from SB6, SB7a, glycolic/formic, and the HG tests showed that a significant amount of Hg metal was found on the vessel bottom at the end of tests. Material balance closure improved from 12-71% to 48-93% when this segregated Hg was considered. The amount of Hg segregated as elemental Hg on the vessel bottom was 4-77% of the amount added. The highest recovery of mercury in the offgas system generally correlated with the highest retention of Hg in the slurry. Low retention in the slurry (high segregation on the vessel bottom) resulted in low recovery in the offgas system. High agitation rates appear to result in lower

Watershed Simulation of Nutrient Processes

Science.gov (United States)

In this presentation, nitrogen processes simulated in watershed models were reviewed and compared. Furthermore, current researches on nitrogen losses from agricultural fields were also reviewed. Finally, applications with those models were reviewed and selected successful and u...

Integrated Process Design, Control and Analysis of Intensified Chemical Processes

DEFF Research Database (Denmark)

Mansouri, Seyed Soheil

chemical processes; for example, intensified processes such as reactive distillation. Most importantly, it identifies and eliminates potentially promising design alternatives that may have controllability problems later. To date, a number of methodologies have been proposed and applied on various problems......, that the same principles that apply to a binary non-reactive compound system are valid also for a binary-element or a multi-element system. Therefore, it is advantageous to employ the element based method for multicomponent reaction-separation systems. It is shown that the same design-control principles...

Waste processing of chemical cleaning solutions

International Nuclear Information System (INIS)

Peters, G.A.

1991-01-01

This paper reports on chemical cleaning solutions containing high concentrations of organic chelating wastes that are difficult to reduce in volume using existing technology. Current methods for evaporating low-level radiative waste solutions often use high maintenance evaporators that can be costly and inefficient. The heat transfer surfaces of these evaporators are easily fouled, and their maintenance requires a significant labor investment. To address the volume reduction of spent, low-level radioactive, chelating-based chemical cleaning solutions, ECOSAFE Liquid Volume Reduction System (LVRS) has been developed. The LVRS is based on submerged combustion evaporator technology that was modified for treatment of low-level radiative liquid wastes. This system was developed in 1988 and was used to process 180,000 gallons of waste at Oconee Nuclear Station

SHIPBUILDING PRODUCTION PROCESS DESIGN METHODOLOGY USING COMPUTER SIMULATION

OpenAIRE

Marko Hadjina; Nikša Fafandjel; Tin Matulja

2015-01-01

In this research a shipbuilding production process design methodology, using computer simulation, is suggested. It is expected from suggested methodology to give better and more efficient tool for complex shipbuilding production processes design procedure. Within the first part of this research existing practice for production process design in shipbuilding was discussed, its shortcomings and problem were emphasized. In continuing, discrete event simulation modelling method, as basis of sugge...

Safety Considerations in the Chemical Process Industries

Science.gov (United States)

Englund, Stanley M.

There is an increased emphasis on chemical process safety as a result of highly publicized accidents. Public awareness of these accidents has provided a driving force for industry to improve its safety record. There has been an increasing amount of government regulation.

Numerical simulation of minor actinide recovery behaviour in batch processing of spent metallic fuel by electrorefining

Energy Technology Data Exchange (ETDEWEB)

Nawada, H P; Bhat, N P [Metallurgy Division, Indira Gandhi Centre for Atomic Research, Kalpakkam (India); Balasubramanian, G R [Atomic Energy Commission, Mumbai (India)

1994-06-01

Numerical simulation of electro-transport of fuel actinides (FAs), minor actinides (MAs) and rare earths (REs) in the electro-refiner (ER) for pyrochemical reprocessing of a typical spent IFR metallic fuel has been attempted based on improved thermo-chemical model developed for application to multi-component system in the ER. Optimization of MA recovery and decontamination factors (DFs) for MAs and REs in batch processing is presented. (author). 7 refs., 4 figs., 1 tab.

Chemical Processing effects on the radiation doses measured by Film Dosimeter System

International Nuclear Information System (INIS)

Mihai, F.

2009-01-01

Halide film dosimetry is a quantitative method of measurement of the radiation doses. The fog density and chemical processing of the dosimeter film affect the radiation dose measurement accuracy. This work presents the effect of the developer solution concentration on the response of the dosimetric film which different fog densities. Thus, three batches of film, dosimeters with following fog density 0.312 ± 1.31 %, 0.71 ± 0.59% and 0.77 ± 0.81 %, were irradiated to 137 Cs standard source to dose value of 1mSv. The halide films have been chemical processed at different concentrations of the developer solution: 20 %; 14.29 %; 11.11%; all other physics-chemical conditions in baths of development have been kept constants. Concentration of 20% is considered to be chemical processed standard conditions of the films. In case of the films exposed to 1 mSv dose, optical density recorded on the low fog films processed at 20% developer solution is rather closed of high fog film optical densities processed at 11.11% developer solution concentration. Also, the chemical processing effect on the image contrast was taken into consideration

Catechol-Based Hydrogel for Chemical Information Processing

Directory of Open Access Journals (Sweden)

Eunkyoung Kim

2017-07-01

Full Text Available Catechols offer diverse properties and are used in biology to perform various functions that range from adhesion (e.g., mussel proteins to neurotransmission (e.g., dopamine, and mimicking the capabilities of biological catechols have yielded important new materials (e.g., polydopamine. It is well known that catechols are also redox-active and we have observed that biomimetic catechol-modified chitosan films are redox-active and possess interesting molecular electronic properties. In particular, these films can accept, store and donate electrons, and thus offer redox-capacitor capabilities. We are enlisting these capabilities to bridge communication between biology and electronics. Specifically, we are investigating an interactive redox-probing approach to access redox-based chemical information and convert this information into an electrical modality that facilitates analysis by methods from signal processing. In this review, we describe the broad vision and then cite recent examples in which the catechol–chitosan redox-capacitor can assist in accessing and understanding chemical information. Further, this redox-capacitor can be coupled with synthetic biology to enhance the power of chemical information processing. Potentially, the progress with this biomimetic catechol–chitosan film may even help in understanding how biology uses the redox properties of catechols for redox signaling.

Analysis of the Precursors, Simulants and Degradation Products of Chemical Warfare Agents.

Science.gov (United States)

Witkiewicz, Zygfryd; Neffe, Slawomir; Sliwka, Ewa; Quagliano, Javier

2018-09-03

Recent advances in analysis of precursors, simulants and degradation products of chemical warfare agents (CWA) are reviewed. Fast and reliable analysis of precursors, simulants and CWA degradation products is extremely important at a time, when more and more terrorist groups and radical non-state organizations use or plan to use chemical weapons to achieve their own psychological, political and military goals. The review covers the open source literature analysis after the time, when the chemical weapons convention had come into force (1997). The authors stated that during last 15 years increased number of laboratories are focused not only on trace analysis of CWA (mostly nerve and blister agents) in environmental and biological samples, but the growing number of research are devoted to instrumental analysis of precursors and degradation products of these substances. The identification of low-level concentration of CWA degradation products is often more important and difficult than the original CWA, because of lower level of concentration and a very large number of compounds present in environmental and biological samples. Many of them are hydrolysis products and are present in samples in the ionic form. For this reason, two or three instrumental methods are used to perform a reliable analysis of these substances.

Outline of the Chemical Processing Facility (CPF)

International Nuclear Information System (INIS)

Arita, Katsuhiko

1978-01-01

Concerning the Chemical Processing Facility (CPF), a high level radioactive material research facility, to be installed in Tokai Works of Power Reactor and Nuclear Fuel Development Corporation (PNC), the detailed design and the governmental safety inspection were finished. The construction has been already started, and it will be completed in 1980. Under the national policy of establishing a nuclear fuel cycle, PNC is now carrying out the development of its downstream technology. The objects of the Chemical Processing Facility are the researches of the treatment techniques of high level radioactive liquid wastes from fuel reprocessing and of the reprocessing of fast reactor fuel. The following matters are described: purpose of the CPF, i.e. fast reactor fuel reprocessing and high-level liquid waste treatment; construction of the CPF, i.e. buildings, cells and an exhaust stack; test systems, i.e. fuel reprocessing and liquid waste vitrification; and facility safety. (Mori, K.)

A simulation study on garment manufacturing process

Science.gov (United States)

Liong, Choong-Yeun; Rahim, Nur Azreen Abdul

2015-02-01

Garment industry is an important industry and continues to evolve in order to meet the consumers' high demands. Therefore, elements of innovation and improvement are important. In this work, research studies were conducted at a local company in order to model the sewing process of clothes manufacturing by using simulation modeling. Clothes manufacturing at the company involves 14 main processes, which are connecting the pattern, center sewing and side neating, pockets sewing, backside-sewing, attaching the front and back, sleeves preparation, attaching the sleeves and over lock, collar preparation, collar sewing, bottomedge sewing, buttonholing sewing, removing excess thread, marking button, and button cross sewing. Those fourteen processes are operated by six tailors only. The last four sets of processes are done by a single tailor. Data collection was conducted by on site observation and the probability distribution of processing time for each of the processes is determined by using @Risk's Bestfit. Then a simulation model is developed using Arena Software based on the data collected. Animated simulation model is developed in order to facilitate understanding and verifying that the model represents the actual system. With such model, what if analysis and different scenarios of operations can be experimented with virtually. The animation and improvement models will be presented in further work.

Cost analysis of simulated base-catalyzed biodiesel production processes

International Nuclear Information System (INIS)

Tasić, Marija B.; Stamenković, Olivera S.; Veljković, Vlada B.

2014-01-01

Highlights: • Two semi-continuous biodiesel production processes from sunflower oil are simulated. • Simulations were based on the kinetics of base-catalyzed methanolysis reactions. • The total energy consumption was influenced by the kinetic model. • Heterogeneous base-catalyzed process is a preferable industrial technology. - Abstract: The simulation and economic feasibility evaluation of semi-continuous biodiesel production from sunflower oil were based on the kinetics of homogeneously (Process I) and heterogeneously (Process II) base-catalyzed methanolysis reactions. The annual plant’s capacity was determined to be 8356 tonnes of biodiesel. The total energy consumption was influenced by the unit model describing the methanolysis reaction kinetics. The energy consumption of the Process II was more than 2.5 times lower than that of the Process I. Also, the simulation showed the Process I had more and larger process equipment units, compared with the Process II. Based on lower total capital investment costs and biodiesel selling price, the Process II was economically more feasible than the Process I. Sensitivity analysis was conducted using variable sunflower oil and biodiesel prices. Using a biodiesel selling price of 0.990 $/kg, Processes I and II were shown to be economically profitable if the sunflower oil price was 0.525 $/kg and 0.696 $/kg, respectively

Towards a plant-wide Benchmark Simulation Model with simultaneous nitrogen and phosphorus removal wastewater treatment processes

DEFF Research Database (Denmark)

Flores-Alsina, Xavier; Ikumi, David; Batstone, Damien

It is more than 10 years since the publication of the Benchmark Simulation Model No 1 (BSM1) manual (Copp, 2002). The main objective of BSM1 was creating a platform for benchmarking carbon and nitrogen removal strategies in activated sludge systems. The initial platform evolved into BSM1_LT and BSM....... This extension aims at facilitating simultaneous carbon, nitrogen and phosphorus (P) removal process development and performance evaluation at a plant-wide level. The main motivation of the work is that numerous wastewater treatment plants (WWTPs) pursue biological phosphorus removal as an alternative...... to chemical P removal based on precipitation using metal salts, such as Fe or Al. This paper identifies and discusses important issues that need to be addressed to upgrade the BSM2 to BSM2-P, for example: 1) new influent wastewater characteristics; 2) new (bio) chemical processes to account for; 3...

The Simulation and Analysis of the Closed Die Hot Forging Process by A Computer Simulation Method

Directory of Open Access Journals (Sweden)

Dipakkumar Gohil

2012-06-01

Full Text Available The objective of this research work is to study the variation of various parameters such as stress, strain, temperature, force, etc. during the closed die hot forging process. A computer simulation modeling approach has been adopted to transform the theoretical aspects in to a computer algorithm which would be used to simulate and analyze the closed die hot forging process. For the purpose of process study, the entire deformation process has been divided in to finite number of steps appropriately and then the output values have been computed at each deformation step. The results of simulation have been graphically represented and suitable corrective measures are also recommended, if the simulation results do not agree with the theoretical values. This computer simulation approach would significantly improve the productivity and reduce the energy consumption of the overall process for the components which are manufactured by the closed die forging process and contribute towards the efforts in reducing the global warming.

Iterative solvers in forming process simulations

NARCIS (Netherlands)

van den Boogaard, Antonius H.; Rietman, Bert; Huetink, Han

1998-01-01

The use of iterative solvers in implicit forming process simulations is studied. The time and memory requirements are compared with direct solvers and assessed in relation with the rest of the Newton-Raphson iteration process. It is shown that conjugate gradient{like solvers with a proper

Interactive Dynamic-System Simulation

CERN Document Server

Korn, Granino A

2010-01-01

Showing you how to use personal computers for modeling and simulation, Interactive Dynamic-System Simulation, Second Edition provides a practical tutorial on interactive dynamic-system modeling and simulation. It discusses how to effectively simulate dynamical systems, such as aerospace vehicles, power plants, chemical processes, control systems, and physiological systems. Written by a pioneer in simulation, the book introduces dynamic-system models and explains how software for solving differential equations works. After demonstrating real simulation programs with simple examples, the author

Simulation of diesel engine energy conversion processes

Directory of Open Access Journals (Sweden)

А. С. Афанасьев

2016-12-01

Full Text Available In order to keep diesel engines in good working order the troubleshooting methods shall be improved. For their further improvement by parameters of associated processes a need has arisen to develop a diesel engine troubleshooting method based on time parameters of operating cycle. For such method to be developed a computational experiment involving simulation of diesel engine energy conversion processes has been carried out. The simulation was based on the basic mathematical model of reciprocating internal combustion engines, representing a closed system of equations and relationships. The said model has been supplemented with the engine torque dynamics taking into account the current values of in-cylinder processes with different amounts of fuel injected, including zero feed.The torque values obtained by the in-cylinder pressure conversion does not account for mechanical losses, which is why the base simulation program has been supplemented with calculations for the friction and pumping forces. In order to determine the indicator diagram of idle cylinder a transition to zero fuel feed mode and exclusion of the combustion process from calculation have been provisioned.

Chemical processes causing cementation in heat-affected smectite - the Kinnekulle bentonite

Energy Technology Data Exchange (ETDEWEB)

Pusch, R. [Geodevelopment AB, Lund (Sweden); Takase, Hiroyasu; Benbow, S. [Quantisci Ltd., Oxfordshire (United Kingdom)

1998-12-01

Numerical calculation of silica migration and precipitation that can cause cementation of smectite buffer clay has been made using the Grindrod/Takase chemical model. It is used here to investigate whether the silicification of the bentonite and surrounding sediments at Kinnekulle, southwestern Sweden, can be explained by the heat pulse caused by the diabase intrusion that took place in Permian time. Compilation of data concerning silica cementation and associated microstructural and rheological changes showed that significant silica precipitation should have occurred in the Kinnekulle case and this is also documented. Thus, precipitation of quartz has taken place to an extent that can be explained by the chemical model, which also showed conversion of smectite to illite by neoformation of the latter mineral but only for the 3000 years long heating period. Introduction of a criterion for non-reversible illitization is hence a necessary improvement of the model for explaining the actual presence of neoformed illite, which may in fact be wholly or partly responsible for the cementation. (The report is made up of two articles: `Cementation processes in smectite clay associated with conversion of smectite to illite as exemplified by the Kinnekulle bentonites` and `Nonisothermal modelling of geochemical evolution in the Kinnekulle bentonite layer. Mathematical modelling and simulation`) 33 refs, 40 figs.

Chemical processes causing cementation in heat-affected smectite - the Kinnekulle bentonite

International Nuclear Information System (INIS)

Pusch, R.; Takase, Hiroyasu; Benbow, S.

1998-12-01

Numerical calculation of silica migration and precipitation that can cause cementation of smectite buffer clay has been made using the Grindrod/Takase chemical model. It is used here to investigate whether the silicification of the bentonite and surrounding sediments at Kinnekulle, southwestern Sweden, can be explained by the heat pulse caused by the diabase intrusion that took place in Permian time. Compilation of data concerning silica cementation and associated microstructural and rheological changes showed that significant silica precipitation should have occurred in the Kinnekulle case and this is also documented. Thus, precipitation of quartz has taken place to an extent that can be explained by the chemical model, which also showed conversion of smectite to illite by neoformation of the latter mineral but only for the 3000 years long heating period. Introduction of a criterion for non-reversible illitization is hence a necessary improvement of the model for explaining the actual presence of neoformed illite, which may in fact be wholly or partly responsible for the cementation. (The report is made up of two articles: 'Cementation processes in smectite clay associated with conversion of smectite to illite as exemplified by the Kinnekulle bentonites' and 'Nonisothermal modelling of geochemical evolution in the Kinnekulle bentonite layer. Mathematical modelling and simulation')

Hospital Registration Process Reengineering Using Simulation Method

Directory of Open Access Journals (Sweden)

Qiang Su

2010-01-01

Full Text Available With increasing competition, many healthcare organizations have undergone tremendous reform in the last decade aiming to increase efficiency, decrease waste, and reshape the way that care is delivered. This study focuses on the operational efficiency improvement of hospital’s registration process. The operational efficiency related factors including the service process, queue strategy, and queue parameters were explored systematically and illustrated with a case study. Guided by the principle of business process reengineering (BPR, a simulation approach was employed for process redesign and performance optimization. As a result, the queue strategy is changed from multiple queues and multiple servers to single queue and multiple servers with a prepare queue. Furthermore, through a series of simulation experiments, the length of the prepare queue and the corresponding registration process efficiency was quantitatively evaluated and optimized.

Textual and chemical information processing: different domains but similar algorithms

Directory of Open Access Journals (Sweden)

Peter Willett

2000-01-01

Full Text Available This paper discusses the extent to which algorithms developed for the processing of textual databases are also applicable to the processing of chemical structure databases, and vice versa. Applications discussed include: an algorithm for distribution sorting that has been applied to the design of screening systems for rapid chemical substructure searching; the use of measures of inter-molecular structural similarity for the analysis of hypertext graphs; a genetic algorithm for calculating term weights for relevance feedback searching for determining whether a molecule is likely to exhibit biological activity; and the use of data fusion to combine the results of different chemical similarity searches.

Advances in chemical engineering in nuclear and process industries

Energy Technology Data Exchange (ETDEWEB)

NONE

1994-06-01

Symposium on Advances in Chemical Engineering in Nuclear and Process Industries dealt with a wide spectrum of areas encompassing various industries such as nuclear, fertilizer, petrochemical, refinery and cement. The topics covered in the symposium dealt with the advancements in the existing fields of science and technologies as well as in some of the emerging technologies such as membrane technology, bio-chemical and photo-chemical engineering etc. with a special emphasis on nuclear related aspects. Papers relevant to INIS are indexed separately.

Advances in chemical engineering in nuclear and process industries

International Nuclear Information System (INIS)

1994-06-01

Symposium on Advances in Chemical Engineering in Nuclear and Process Industries dealt with a wide spectrum of areas encompassing various industries such as nuclear, fertilizer, petrochemical, refinery and cement. The topics covered in the symposium dealt with the advancements in the existing fields of science and technologies as well as in some of the emerging technologies such as membrane technology, bio-chemical and photo-chemical engineering etc. with a special emphasis on nuclear related aspects. Papers relevant to INIS are indexed separately

Material compatibility and corrosion control of the KWU chemical cleaning process

International Nuclear Information System (INIS)

Odar, S.

1994-01-01

The concentrations of salt impurities within the deposits on the tube sheet and in the tube to tube-support-plate crevices can induce a variety of corrosion mechanisms on steam generator tubes. One of the most effective ways of counteracting corrosion mechanisms and thus of improving steam generator performance is to clean the steam generators and keep them in a clean condition. As shown by field results chemical cleaning is a way of removing hazardous deposits from steam generators. All available chemical cleaning processes use inhibitors to control the corrosion except the KWU chemical cleaning process. In this article the corrosion control technique of KWU Chemical Cleaning Process without using conventional inhibitors will be explained and the state of the field experience with respect to material compatibility will be presented. (author). 4 figs., 1 tab., 8 refs

Processes for converting biomass-derived feedstocks to chemicals and liquid fuels

Science.gov (United States)

Held, Andrew; Woods, Elizabeth; Cortright, Randy; Gray, Matthew

2018-04-17

The present invention provides processes, methods, and systems for converting biomass-derived feedstocks to liquid fuels and chemicals. The method generally includes the reaction of a hydrolysate from a biomass deconstruction process with hydrogen and a catalyst to produce a reaction product comprising one of more oxygenated compounds. The process also includes reacting the reaction product with a condensation catalyst to produce C.sub.4+ compounds useful as fuels and chemicals.

Processes for converting biomass-derived feedstocks to chemicals and liquid fuels

Science.gov (United States)

Held, Andrew; Woods, Elizabeth; Cortright, Randy; Gray, Matthew

2017-05-23

The present invention provides processes, methods, and systems for converting biomass-derived feedstocks to liquid fuels and chemicals. The method generally includes the reaction of a hydrolysate from a biomass deconstruction process with hydrogen and a catalyst to produce a reaction product comprising one of more oxygenated compounds. The process also includes reacting the reaction product with a condensation catalyst to produce C.sub.4+ compounds useful as fuels and chemicals.

Simulation Models of Human Decision-Making Processes

Directory of Open Access Journals (Sweden)

Nina RIZUN

2014-10-01

Full Text Available The main purpose of the paper is presentation of the new concept of human decision-making process modeling via using the analogy with Automatic Control Theory. From the author's point of view this concept allows to develop and improve the theory of decision-making in terms of the study and classification of specificity of the human intellectual processes in different conditions. It was proved that the main distinguishing feature between the Heuristic / Intuitive and Rational Decision-Making Models is the presence of so-called phenomenon of "enrichment" of the input information with human propensity, hobbies, tendencies, expectations, axioms and judgments, presumptions or bias and their justification. In order to obtain additional knowledge about the basic intellectual processes as well as the possibility of modeling the decision results in various parameters characterizing the decision-maker, the complex of the simulation models was developed. These models are based on the assumptions that:  basic intellectual processes of the Rational Decision-Making Model can be adequately simulated and identified by the transient processes of the proportional-integral-derivative controller; basic intellectual processes of the Bounded Rationality and Intuitive Models can be adequately simulated and identified by the transient processes of the nonlinear elements.The taxonomy of the most typical automatic control theory elements and their compliance with certain decision-making models with a point of view of decision-making process specificity and decision-maker behavior during a certain time of professional activity was obtained.

Visualizing human communication in business process simulations

Science.gov (United States)

Groehn, Matti; Jalkanen, Janne; Haho, Paeivi; Nieminen, Marko; Smeds, Riitta

1999-03-01

In this paper a description of business process simulation is given. Crucial part in the simulation of business processes is the analysis of social contacts between the participants. We will introduce a tool to collect log data and how this log data can be effectively analyzed using two different kind of methods: discussion flow charts and self-organizing maps. Discussion flow charts revealed the communication patterns and self-organizing maps are a very effective way of clustering the participants into development groups.

Decontamination of chemical-warfare agent simulants by polymer surfaces doped with the singlet oxygen generator zinc octaphenoxyphthalocyanine.

Science.gov (United States)

Gephart, Raymond T; Coneski, Peter N; Wynne, James H

2013-10-23

Using reactive singlet oxygen (1O2), the oxidation of chemical-warfare agent (CWA) simulants has been demonstrated. The zinc octaphenoxyphthalocyanine (ZnOPPc) complex was demonstrated to be an efficient photosensitizer for converting molecular oxygen (O2) to 1O2 using broad-spectrum light (450-800 nm) from a 250 W halogen lamp. This photosensitization produces 1O2 in solution as well as within polymer matrices. The oxidation of 1-naphthol to naphthoquinone was used to monitor the rate of 1O2 generation in the commercially available polymer film Hydrothane that incorporates ZnOPPc. Using electrospinning, nanofibers of ZnOPPc in Hydrothane and polycarbonate were formed and analyzed for their ability to oxidize demeton-S, a CWA simulant, on the surface of the polymers and were found to have similar reactivity as their corresponding films. The Hydrothane films were then used to oxidize CWA simulants malathion, 2-chloroethyl phenyl sulfide (CEPS), and 2-chloroethyl ethyl sulfide (CEES). Through this oxidation process, the CWA simulants are converted into less toxic compounds, thus decontaminating the surface using only O2 from the air and light.

Chemical processes in neutron capture therapy

International Nuclear Information System (INIS)

Brown, B.J.

1975-01-01

Research into the radiation chemical effects of neutron capture therapy are described. In the use of neutron capture therapy for the treatment of brain tumours, compounds containing an activatable nuclide are selectively concentrated within tumour tissue and irradiated with neutrons. Target compounds for use in therapy must accumulate selectively in high concentrations in the tumour and must be non toxic to the patient. The most suitable of these are the boron hydrides. Radiation dosages, resulting from neutron capture in normal tissue constituents are tabulated. As part of the program to study the radiation-induced chemical processes undergone by boron target compounds, the radiolytic degredation of boron hydride and phenyl boric acid system was investigated. No direct dependence between the yield of the transient radiolytic species and the concentration of the B-compound was observed. (author)

Life cycle sustainability assessment of chemical processes

DEFF Research Database (Denmark)

Xu, Di; Lv, Liping; Ren, Jingzheng

2017-01-01

In this study, an integrated vector-based three-dimensional (3D) methodology for the life cycle sustainability assessment (LCSA) of chemical process alternatives is proposed. In the methodology, a 3D criteria assessment system is first established by using the life cycle assessment, the life cycl...

GPU based numerical simulation of core shooting process

Directory of Open Access Journals (Sweden)

Yi-zhong Zhang

2017-11-01

Full Text Available Core shooting process is the most widely used technique to make sand cores and it plays an important role in the quality of sand cores. Although numerical simulation can hopefully optimize the core shooting process, research on numerical simulation of the core shooting process is very limited. Based on a two-fluid model (TFM and a kinetic-friction constitutive correlation, a program for 3D numerical simulation of the core shooting process has been developed and achieved good agreements with in-situ experiments. To match the needs of engineering applications, a graphics processing unit (GPU has also been used to improve the calculation efficiency. The parallel algorithm based on the Compute Unified Device Architecture (CUDA platform can significantly decrease computing time by multi-threaded GPU. In this work, the program accelerated by CUDA parallelization method was developed and the accuracy of the calculations was ensured by comparing with in-situ experimental results photographed by a high-speed camera. The design and optimization of the parallel algorithm were discussed. The simulation result of a sand core test-piece indicated the improvement of the calculation efficiency by GPU. The developed program has also been validated by in-situ experiments with a transparent core-box, a high-speed camera, and a pressure measuring system. The computing time of the parallel program was reduced by nearly 95% while the simulation result was still quite consistent with experimental data. The GPU parallelization method can successfully solve the problem of low computational efficiency of the 3D sand shooting simulation program, and thus the developed GPU program is appropriate for engineering applications.

Sensitivity of transatlantic dust transport to chemical aging and related atmospheric processes

KAUST Repository

Abdelkader, Mohamed

2017-03-20

We present a sensitivity study on transatlantic dust transport, a process which has many implications for the atmosphere, the ocean and the climate. We investigate the impact of key processes that control the dust outflow, i.e., the emission flux, convection schemes and the chemical aging of mineral dust, by using the EMAC model following Abdelkader et al. (2015). To characterize the dust outflow over the Atlantic Ocean, we distinguish two geographic zones: (i) dust interactions within the Intertropical Convergence Zone (ITCZ), or the dust–ITCZ interaction zone (DIZ), and (ii) the adjacent dust transport over the Atlantic Ocean (DTA) zone. In the latter zone, the dust loading shows a steep and linear gradient westward over the Atlantic Ocean since particle sedimentation is the dominant removal process, whereas in the DIZ zone aerosol–cloud interactions, wet deposition and scavenging processes determine the extent of the dust outflow. Generally, the EMAC simulated dust compares well with CALIPSO observations; however, our reference model configuration tends to overestimate the dust extinction at a lower elevation and underestimates it at a higher elevation. The aerosol optical depth (AOD) over the Caribbean responds to the dust emission flux only when the emitted dust mass is significantly increased over the source region in Africa by a factor of 10. These findings point to the dominant role of dust removal (especially wet deposition) in transatlantic dust transport. Experiments with different convection schemes have indeed revealed that the transatlantic dust transport is more sensitive to the convection scheme than to the dust emission flux parameterization. To study the impact of dust chemical aging, we focus on a major dust outflow in July 2009. We use the calcium cation as a proxy for the overall chemical reactive dust fraction and consider the uptake of major inorganic acids (i.e., H2SO4, HNO3 and HCl) and their anions, i.e., sulfate (SO42−), bisulfate

Desulphurization of exhaust gases in chemical processes