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Computing in Chemical Engineering Award

NCBI Bookshelf. There are a number of forces driving the U. As the chemical industry tries to achieve these goals, it is investigating the expanded use and application of new computational technologies employed in areas such as modeling, computational chemistry, design, control, instrumentation, and operations.

The key technology driver over the past 20 years has been the continuing advances in digital computing. The fold increase in computer speed, and the same in software, each decade has led to significant reductions in hardware cost for computers of all types and has increased the scope of applications in chemistry and chemical engineering.

A forecast of future advances in process modeling, control, instrumentation, and optimization is a major part of the recently completed report Technology Vision Report of the U.

Chemical Industry. It presents a road map for the next 20 years for the chemical and allied industries. Several workshops pertinent to this paper have been held during and , covering the areas of instrumentation, control, operations, and computational chemistry. Other Vision workshops have been held on subjects such as separations, catalysis, polymers, green chemistry and engineering, and computational fluid dynamics. This paper reviews the computational needs of the chemical industry as articulated in various Vision workshops.

Subsequent sections of this paper deal with process engineering paradigm in , computational chemistry and molecular modeling, process control and instrumentation, and process operations.

Increased computational speeds have spurred advances in a wide range of areas of transport phenomena, thermodynamics, reaction kinetics, and materials properties and behavior. Fundamental mathematical models are becoming available due to an improved understanding of microscopic and molecular behavior, which could ultimately lead to ab initio process design. This will enable design of a process to yield a product e. Ideally one would want to be able to start with a set of material properties and then reverse-engineer the process chemistry and process design that gives those properties.

Historically the chemical industry has used the following sequential steps to achieve commercialization:. Note that steps 1 and 2 generally involve several types of experimentation, such as laboratory discovery, followed by bench-scale experiments often of a batch nature , and then operation of a continuous flow or batch pilot plant.

It is at this level that models can be postulated and unknown parameters can be estimated in order to validate the models. A plant can be designed and then optimized using these models. If the uncertainty in process design is high, pilot-scale testing may involve several generations sizes of equipment.

With the advent of molecular-scale models for predicting component behavior, some laboratory testing can be obviated in lieu of simulation. The development of mathematical models that afford a seamless transition from microscopic to macroscopic levels e.

However, due to computational limitations and to some extent academic specializations, process engineering research has devolved into four more or less distinct areas:. In fact, research conferences will be held during the next 2 years in each of these areas, but only a few hardy souls will participate in cross-fertilizing the areas by attending multiple conferences. Consider the interaction of process design and control; process design decisions can be made that simultaneously optimize plant profitability and the controllability of the plant, rather than the traditional two-step approach of designing the most profitable plant and then considering how to control it in a subsequent design phase.

The different models, problem scope, and terminology used in each of these areas is an indicator that no lingua franca has emerged. Actually areas 1 , 3 , and 4 fall under a broad umbrella of systems technology, but until these three areas begin to use a common set of mathematical models, progress toward a more catholic view of process design will be impeded.

A molecular-level understanding of chemical manufacturing processes would greatly enhance the ability of chemical engineers to optimize process design and operations as well as ensure adequate protection of the environment and safe operating conditions. Currently there is considerable uncertainty in thermodynamic and reaction models, so plants are normally overdesigned above required capacity to allow for this uncertainty.

Also plants are operated conservatively because of an inadequate understanding of dynamic process behavior and the dire consequences if an unsafe condition arises. Chemical reactors are at the heart of this issue, with uncertainties in kinetic mechanisms and rate constants and the effects of reactor geometry such as catalyst beds on heat and mass transfer.

Clearly the availability of better microscopic mathematical models for macroscopic plant simulation will help the chemical industry operate more profitability and more reliably in the future.

Besides providing fundamental data for process simulations, computational chemistry plays an important role in the molecular design process beginning at the basic research level. By predicting accurate thermochemistry, one can quickly scope out the feasibility of reaction pathways as to whether a reaction is allowed or not.

Computational chemistry can also reliably predict a wide range of spectroscopic properties to aid in the identification of chemical species, especially important reaction intermediates.

Electronic structure calculations can also provide quantitative insights into bonding, orbital energies, and form, facilitating the design of new molecules with the appropriate reactivity. The computational chemistry subgroup of Vision under the sponsorship of the CCR has outlined a set of computational "grand challenges" or "technology bundles" that will have a dramatic impact on the practice of chemistry throughout the chemical enterprise, especially the chemical industry.

The computational ''grand challenges" are given in Box 6. Reliable prediction of biological activity from chemical structure Reliable prediction of environmental fate from chemical structure. However, the biological activity due to a specific chemical is needed for other areas such as agricultural pesticide design and predictive toxicology. The potential for toxic impact of any chemical must be addressed before a chemical is manufactured, sold to the public, or released to the environment.

Furthermore, the toxic behavior must be evaluated not only for human health issues but also for its potential ecological impact on plants and animals. Examining chemical toxicity is currently an extremely expensive process that can take a number of years of detailed testing.

Also, the possibility exists that unanticipated toxicological problems with intermediates and by-products can create liabilities. The cost of toxicology testing is generally too high to complete testing early in the development process. Thus reliable, cost-effective means for predicting toxicological behavior would be of great benefit to the industry.

Grand challenge B in Box 6. For example, even if a compound is not toxic, a degradation product may show toxic behavior. Besides being toxic to various organisms, chemicals released into the environment can affect it in other ways. A difficulty in dealing with the environmental impact of a chemical is that the temporal and spatial scales cover many orders of magnitude from picoseconds to , years in time, and from angstroms to thousands of kilometers in distance.

Furthermore, the chemistry can be extremely complex and the chemistry that occurs on different scales may be coupled. For example, chemical reactions that occur on a surface may be influenced not only by the local site but also by distant sites that affect the local electronic structure or the surrounding medium. Grand challenges C and D in Box 6. Catalysis and catalytic processes are involved in manufacturing most petroleum and chemical products and account for nearly 20 percent of the U.

Improved catalysts would increase efficiency, leading to reduced energy requirements, while increasing product selectivity and concomitantly decreasing wastes and emissions.

Considerable effort has been devoted to the ab initio design of catalysts, but such work is difficult because of the types of atoms involved often transition metals and because of the fact that extended surfaces are often involved.

Besides the complexity of the materials themselves, an additional requirement is the need for accurate results. Although computational results can often provide insight into how a catalyst works, the true design of a catalyst will require the ability to predict accurate thermodynamic and kinetic results.

For example, a factor of two to four in catalyst efficiency can determine the economic feasibility of a process. Such accuracies mean that thermodynamic quantities should be predicted to within 0. Another example of complexity is found in zeolites, where the sheer size of the active region makes modeling studies difficult. Modeling of the surfaces present in heterogeneous catalysts is even more challenging because of the large numbers of atoms involved and the wide range of potential reactive sites.

If the catalyst contains transition metals, the modeling task is difficult because of the problems in the treatment of electronic structures of such systems with single-configuration wave functions in a molecular orbital framework. A molecular-level understanding of chemical manufacturing processes would greatly aid the development of steady-state and dynamic models of these processes.

As discussed in subsequent sections, process modeling is extensively practiced by the chemical industry in order to optimize chemical processes.

However, one needs to be able to develop a model of the process and then predict not only thermochemical and thermophysical properties but also accurate rate constants as input data for the process simulation. Another critical set of data needed for the models are thermophysical properties. The complexity of process simulations depends on whether a static or dynamic simulation is used and whether effects such as fluid flow and mass transfer are included.

Examples of complex phenomena that are just now being considered include the effects of turbulence and chaotic dynamics on the reactor system.

A key role of computational chemistry is to provide input parameters of increasing accuracy and reliability to the process simulations. Grand challenge E in Box 6. Given a structure, we can often predict at some level what the properties of the material are likely to be.

The accuracy of the results and the methods used to treat them depend critically on the complexity of the structure as well as the availability of information on similar structures. For example, various quantitative structure property relationship QSPR models are available for the prediction of polymer properties.

However, the inverse engineering design problem, designing structures given a set of desired properties, is far more difficult. The market may demand or need a new material with a specific set of properties, yet given the properties it is extremely difficult to know which monomers to put together to make a polymer and what molecular weight the polymer should have.

A significant amount of work is already under way to develop the "holy grail" of materials design, namely, effective and powerful reverse-engineering software to solve the problem of going backwards from a set of desired properties to realistic chemical structures and material morphologies that may have these properties. These efforts are usually based on artificial intelligence techniques and have, so far, had only limited success.

Much work needs to be done before this approach reaches the point of being used routinely and with confidence by the chemical industry. The achievement of the goals outlined in Box 6. Box 6. Below we highlight some of these issues. Research Areas for Implementation of Grand Challenges. Accurate methods for calculating thermochemical and thermophysical properties, spectroscopy, and kinetics A,B,C,D,E Efficient methods for generating accurate potential functions for molecular mechanics-based more Technology Needs for Implementation of Grand Challenges.

High-performance, scalable, portable computer codes for advanced massively parallel computer architectures A,B,C,D,E Improved problem-solving environments PSEs to make computational tools more There are a number of methods for obtaining accurate molecular properties.

One can now push the thermochemical accuracy to about 0. Predicting kinetics can be considered as an extension of thermochemical calculations if one uses variational transition-state theory. Instead of just needing an optimized geometry and calculated second derivatives at one point on the potential energy surface, this information is required at up to hundreds of points. It is necessary to incorporate solvent effects in order to predict reaction rate constants in solution.

The prediction of rate constants is critical for process and environmental models. Predicted rate constants computational kinetics have already found use in such complex systems as atmospheric chemistry, design of chemical vapor deposition reactors, chemical plant design, and combustion models.

Spectroscopic predictions are increasing in their accuracy, but it is still difficult to predict NMR chemical shifts to better than a few parts per million, vibrational frequencies to a few cm -1 , or electronic transitions to a few tenths of an electron volt for a broad range of complex chemicals. There is a real need for accurate methods for predicting accurate thermophysics for gases and liquids.

For gases, certain properties can be predicted with reasonable reliability based on the interaction potentials of molecular dimers and transport theory. For liquids, such properties can be predicted by using molecular dynamics and grand canonical Monte Carlo GCMC simulations.

The GCMC simulations are quite reliable for some properties for some compounds, but they are very dependent on the quality of the empirical potential functions.

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NCBI Bookshelf. There are a number of forces driving the U. As the chemical industry tries to achieve these goals, it is investigating the expanded use and application of new computational technologies employed in areas such as modeling, computational chemistry, design, control, instrumentation, and operations. The key technology driver over the past 20 years has been the continuing advances in digital computing. The fold increase in computer speed, and the same in software, each decade has led to significant reductions in hardware cost for computers of all types and has increased the scope of applications in chemistry and chemical engineering. A forecast of future advances in process modeling, control, instrumentation, and optimization is a major part of the recently completed report Technology Vision Report of the U. Chemical Industry.

It seems that you're in Germany. We have a dedicated site for Germany. Editors: Keil , F. The application of modern methods in numerical mathematics on problems in chemical engineering is essential for designing, analyzing and running chemical processes and even entire plants. Scientific Computing in Chemical Engineering II gives the state of the art from the point of view of numerical mathematicians as well as that of engineers.

PDF | Plenary Lecture Computer science and technology continue to develop at an ever-increasing pace. As chemical engineers in industry and in the | Find.

Computing in Chemical Engineering Award

Quantum computers, just like classical computers, are only as good as the instructions that we give them. And although quantum computing is one of the hottest topics in science these days, the instructions, or algorithms, for quantum computers still have a long way to go to become useful. In a new paper , he describes how he, together with Fernando Brandao , Bren Professor of Theoretical Physics, and Austin Minnich , professor of mechanical engineering and applied physics, developed an algorithm for quantum computers that will help them find use in simulations in the physical sciences.


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Introduction to Chemical Engineering I. Introduction to the field of chemical engineering. Industries, careers, and the curriculum are discussed.

Publications M. Hong, W. Sun, A. Lu, and R. Process analytical technology and digital biomanufacturing of monoclonal antibodies.

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  1. Orslysunnen1963

    The paper reviews the developments of computer—based techniques in chemical engineering from the early days of computing to the present day. It describes.

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