Computational technologies

Computer assisted operations (CAO) involves the use of computer technology to support operations, with functions ranging from collection of data using simple calculators and PCs to integrated computer networks for automatic operation of a field. In the extreme case CAO can be used for totally unmanned offshore production operations with remote... 

Due to large improvements in computer technology in combination with new designs of area x-ray detector systems it is possible to extend the 2D-CT systems up to the third dimension. Therefor special algorithms and techniques for 3D-CT of the measured projection data and 3D visualisation and measurement of the results had to be developed. 

The previous application — in accord with most MD studies — illustrates the urgent need to further push the limits of MD simulations set by todays computer technology in order to bridge time scale gaps between theory and either experiments or biochemical processes. The latter often involve conformational motions of proteins, which typically occur at the microsecond to millisecond range. Prominent examples for functionally relevant conformatiotial motions... 

This rapid increase in research interests is due largely to the growth in computer technology, particularly, in software and hardware advances in multiprocessor technology. 

Computers, personal Computer systems Computer technology... 

The type of hardware or computer system to be used and the potential size of the database should also be considered. Eor some databases, a personal computer may be adequate. Eor others, especiaUy if there wiU be multiple users, a mainframe computer or a network of personal computers may be required. Storage capacity and response time are parameters that should be considered. However, computer technology changes so rapidly that vendors and computer experts should be consulted when building any personal databases. 

A most important element in computer technology is data storage. Progress in microelectronics, therefore, is directly linked to progress in data storage, that is the abihty to store large amounts of information in the smallest possible space, irreversibly or preferably reversibly. 

Kinetic studies have benefited immensely from microcomputers. Whereas dedicated software is often necessary for interfacing to specific instmments, data analysis can be carried out using readily available software materials capable of producing high quaUty graphical output. Most recentiy, it has become common to measure concentrations in some way that produces digital data that is entered automatically into the computer (see Computer technology). 

C. E. Poole, Jr. and H. A. Earach, eds.. Handbook of Electron Spin Resonance Datasources, Computer Technology, Relaxation and ENDOR, American Institute of Physics, New York, 1994. 

The development of computer capabiUties in hardware and software, related instmmentation and control, and telecommunication technology represent an opportunity for improvement in safety (see COMPUTER TECHNOLOGY). Plant operators can be provided with a variety of user-friendly diagnostic aids to assist in plant operations and incipient failure detection. Communications can be more rapid and dependable. The safety control systems can be made even more rehable and maintenance-free. Moreover, passive safety features to provide emergency cooling for both the reactor system and the containment building are being developed. 

A recent trend in particle analysis has been the introduction of personal computer-based automation (3). Sophisticated software packages can be used to automate and speed up the analysis. In some cases these computers can even carry out continuous process control (qv) (see Computer technology). The latest machines also allow the measurements of smaller particles and can detect a wider range of sizes. Machines based on light-scattering principles are being more widely accepted by the industry because of speed. An average analysis takes from 1—2 min, whereas those based on sedimentation principles require from 10—120 min. 

The quahty of an analytical result also depends on the vaUdity of the sample utilized and the method chosen for data analysis. There are articles describiag Sampling and automated sample preparation (see Automated instrumentation) as well as articles emphasizing data treatment (see Chemometrics Computer technology), data iaterpretation (see Databases Imaging technology), and the communication of data within the laboratory or process system (see Expert systems Laboratory information managet nt systems). 

X-Ray Diffraction. Because of the rapid advancement of computer technology (qv), this technique has become almost routine and the stmctures of moderately complex molecules can be estabUshed sometimes in as Htde as 24 hours. An example illustrating the method is offered by Reference 24. The reaction of the acrylate (20) with phenyldiazo derivatives results in the formation of pyrazoline (21). The stereochemistry of the substituents and the conformation of the ring can only be estabUshed by single crystal x-ray diffraction. 

Computers. It is difficult to envision how technical service in the chemical industry could be carried out without computer technology (qv). 

Convection Drying Modeling. Models of the drying process have been developed to estimate whether a particular coating can dry under the conditions of an available dryer. These models can be mn on desktop personal computers (see Computer technology). 

Each of these and other phenomena could, by themselves, benefit from in-depth examination. This article focuses primarily on those computing technologies that find appHcation in computational domains, especially within computational chemistry. 

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