Computers chemical engineering, uses

To better understand the limitations of the paradigm based on numerical computations alone, let us examine a series of representative problems from chemical engineering. 

Ann Johnson s story about the introduction of computers into the practice of chemical engineering (Chapter 14) reminds us of several important features about science. Tools make a difference. Furthermore, it is through communities of practitioners... 

During the last decade several factors have profoundly affected the development of the chemical industry and some of these will continue to have significant influence during the next decade. Let us briefly consider four of these, public concern for the safety of chemicals and chemical operations, developments in electronics and computer technology, the cost of energy, and developments in chemical engineering. 

This general balance equation and its variants form the basis of much of chemical engineering. If the creation and destruction terms are zero, then it is called a conservation equation. If they are not zero then Eq. 2.1 has no common name, but is widely used, for example, with chemical reactions, where it allows us to compute the changes in various chemicals as a chemical reaction destroys one species and creates another. Remember that it applies only to a system with properly defined boundaries. All balances can be changed to rate equations by dividing both sides by some time interval, dt ... 

We now provide an example in wdiich eigenvalue analysis is of direct interest to a problem from chemical engineering practice. Let us say that we have some sfructme (it could be a molecule or some sohd object) whose state is described by the positional degrees of freedom q and the corresponding velocities q. We have some model for the total potential energy of the system U q) and some model of the total kinetic energy K q, q). We wish to compute the vibrational frequencies of the structure. Such a normal mode analysis problem arises when we wish to compute the IR spectra of a molecule (Allen Beers, 2005). 

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. 

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