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Plantwide control : recent developments and applications
The use of control systems is necessary for safe and optimal operation of industrial processes in the presence of inevitable disturbances and uncertainties. Plant-wide control (PWC) involves the systems and strategies required to control an entire chemical plant consisting of many interacting unit operations. Over the past 30 years, many tools and methodologies have been developed to accommodate increasingly larger and more complex plants. This book provides a state-of-the-art of techniques for the design and evaluation of PWC systems. Various applications taken from chemical, petrochemical, biofuels and mineral processing industries are used to illustrate the use of these approaches. This book contains 20 chapters organized in the following sections: Overview and Industrial Perspective Tools and Heuristics Methodologies Applications Emerging Topics With contributions from the leading researchers and industrial practitioners on PWC design, this book is key reading for researchers, postgraduate students, and process control engineers interested in PWC.
eBook
Computer-aided modeling of reactive systems
This book introduces readers to powerful parameter estimation and computational methods for modeling complex chemical reactions and reaction processes. It presents useful mathematical models, numerical methods for solving them, and statistical methods for testing and discriminating candidate models with experimental data.
eBook
Discrete-time Dynamic Models
Fueled by advances in computer technology, model-based approaches to the control of industrial processes are now widespread.While there is an enormous literature on modeling, the difficult first step of selecting an appropriate model structure has received almost no attention.
eBook
Catalyst: Fast and flexible modeling of reaction networks
We introduce Catalyst.jl, a flexible and feature-filled Julia library for modeling and high-performance simulation of chemical reaction networks (CRNs). Catalyst supports simulating stochastic chemical kinetics (jump process), chemical Langevin equation (stochastic differential equation), and reaction rate equation (ordinary differential equation) representations for CRNs. Through comprehensive benchmarks, we demonstrate that Catalyst simulation runtimes are often one to two orders of magnitude faster than other popular tools. More broadly, Catalyst acts as both a domain-specific language and an intermediate representation for symbolically encoding CRN models as Julia-native objects. This enables a pipeline of symbolically specifying, analyzing, and modifying CRNs; converting Catalyst models to symbolic representations of concrete mathematical models; and generating compiled code for numerical solvers. Leveraging ModelingToolkit.jl and Symbolics.jl, Catalyst models can be analyzed, simplified, and compiled into optimized representations for use in numerical solvers. Finally, we demonstrate Catalyst’s broad extensibility and composability by highlighting how it can compose with a variety of Julia libraries, and how existing open-source biological modeling projects have extended its intermediate representation.
Journal Article
Reactive transport codes for subsurface environmental simulation
A general description of the mathematical and numerical formulations used in modern numerical reactive transport codes relevant for subsurface environmental simulations is presented. The formulations are followed by short descriptions of commonly used and available subsurface simulators that consider continuum representations of flow, transport, and reactions in porous media. These formulations are applicable to most of the subsurface environmental benchmark problems included in this special issue. The list of codes described briefly here includes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN. The descriptions include a high-level list of capabilities for each of the codes, along with a selective list of applications that highlight their capabilities and historical development.
Journal Article
Application of computational fluid dynamics simulations in food industry
Computational fluid dynamics (CFD) is a tool for modelling and simulating processes in many industries. It is usually used as a choice to solve problem involving flow of fluids, heat transfer, mass transfer and chemical reaction. Moreover, it has also found application in the optimization of processes in branches of the food industry, including bread baking, cooling beef roast, or spray drying. CFD has enormous potential and many opportunities to improve the quality and safety of food products, as well as to reduce the costs of production and the use of machines and production equipment. In addition, empirical models only permit data to be extracted at a limited number of locations in the system (where sensors and gauges are placed). CFD allows the designer to examine any location in the region of interest, and interpret its performance through a set of thermal and flow parameters. Computer simulations are the future of every field of science, and the presented overview provides the latest information on experts and experiences related to CFD application in food production. Despite some disadvantages, such as the need to have a large reserve of computing power, the development of digital and IT technologies will make this problem insignificant in the nearest future. Then the CFD will become an indispensable element in the design of equipment and technological lines in the food industry.
Journal Article
A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies
In this work, a novel isatin-Schiff base L2 had been synthesized through a simple reaction between isatin and 2-amino-5-methylthio-1,3,4-thiadiazole. The produced Schiff base L2 was then subjected to a hydrothermal reaction with cerium chloride to produce the cerium (III)-Schiff base complex C2. Several spectroscopic methods, including mass spectra, FT-IR, elemental analysis, UV–vis,
13
C-NMR,
1
H-NMR, Thermogravimetric Analysis, HR-TEM, and FE-SEM/EDX, were used to completely characterize the produced L2 and C2. A computer simulation was performed using the MOE software program to find out the probable biological resistance of studied compounds against the proteins in some types of bacteria or fungi. To investigate the interaction between the ligand and its complex, we conducted molecular docking simulations using the molecular operating environment (MOE). The docking simulation findings revealed that the complex displayed greater efficacy and demonstrated a stronger affinity for Avr2 effector protein from the fungal plant pathogen Fusarium oxysporum (code 5OD4) than the original ligand. The antibacterial activity of the ligand and its Ce
3+
complex were applied in vitro tests against different microorganism. The study showed that the complex was found to be more effective than the ligand.
Journal Article
Porosity–Permeability Relations for Evolving Pore Space: A Review with a Focus on (Bio-)geochemically Altered Porous Media
Reactive transport processes in a porous medium will often both cause changes to the pore structure, via precipitation and dissolution of biomass or minerals, and be affected by these changes, via changes to the material’s porosity and permeability. An understanding of the pore structure morphology and the changes to flow parameters during these processes is critical when modeling reactive transport. Commonly applied porosity–permeability relations in simulation models on the REV scale use a power-law relation, often with slight modifications, to describe such features; they are often used for modeling the effects of mineral precipitation and/or dissolution on permeability. To predict the reduction in permeability due to biomass growth, many different and often rather complex relations have been developed and published by a variety of authors. Some authors use exponential or simplified Kozeny–Carman relations. However, many of these relations do not lead to fundamentally different predictions of permeability alteration when compared to a simple power-law relation with a suitable exponent. Exceptions to this general trend are only few of the porosity–permeability relations developed for biomass clogging; these consider a residual permeability even when the pore space is completely filled with biomass. Other exceptions are relations that consider a critical porosity at which the porous medium becomes impermeable; this is often used when modeling the effect of mineral precipitation. This review first defines the scale on which porosity–permeability relations are typically used and aims at explaining why these relations are not unique. It shows the variety of existing approaches and concludes with their essential features.
Journal Article