Hard- and Software

The Insightll/MaterialsStudio/Discover software of Accelrys [18, 19] was utilized for the amorphous packing model construction, equilibration and the atomistic 

For data evaluation also self-programmed software (mostly in BTCL, Fortran, C) was applied. Data production runs were performed on a 74 processor Opteron Linux Cluster, a SGI Origin 2100 and on SGI Onyx workstation. 

Simulation/Prediction of Transport Parameters and Model Validation 

The quality of atomistic packing models is typically validated via comparisons between measured and simulated properties like wide-angle X-ray scattering (WAXS) 

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For examination of X-Ray images the customer needs standard hard- and software as given in table 4 and 5. As mentioned before the directory can be customised to specification defined by the customer. 

The resonance frequency of fluorine-19 lies close to that of the proton, so that the same measuring channel is used to observe it. 19F spectra with proton decoupling or proton spectra with 19F decoupling thus have special hard- and software requirements. 

However, not all reactive intermediates are kind enough to provide spectroscopic signatures that allow their immediate and unambiguous identification, and it is therefore often necessary to compare those signatures to ones obtained by means of modeling calculations (the reader may note that with this we leave the realm of forensic analogy that we have perhaps already stretched too far). In fact, many recent matrix isolation studies owe their success to the tremendous advances in the field of computational chemistry, and to the increased availability of the hard- and software required to carry out such calculations. This simation provides an opportunity for much creative work in the field of reactive intermediates, but it also implies an obligation on the part of those who use such methods to apply them with due care and circumspection. 

Following this rationale it can be concluded that the ab initio HF level appears to be the most reliable compromise between accuracy and computational effort to study ions in aqueous solution at present. Despite the shortcomings attributed to a single determi-nantal treatment, the accurate treatment of many-body, polarization, and charge transfer effects in the vicinity of the solute species and the capability to study systems containing hundreds of solvent molecules are key features of QM/MM methods aimed at a reliable description of solution phenomena. However, ongoing hard- and software development will enable the application of more accurate QM techniques within the near future. 

The popularity of high resolution NMR is still unbroken and is based on its excellent information content with respect to molecular structures. New experimental techniques have opened new areas of application and improvements in spectrometer hard- and software not only fascilitate daily work of spectroscopists but bring NMR closer to the non-experienced user. 

This chapter has tried to follow, step-by-step for a given case study, the pros and cons that may be revealed at each stage of the so-called combinatorial loop, using academic hard- and software tools. 

The present state of chemometrics and the differing points of view are illustrated by the definition of DANZER [1990] Chemometrics is the linking element between chemistry (not only analytical chemistry), mathematics, and hard- and software . 

At the production lines for rubber profile extrusion as installed at the industrial partners site, most process values were already available from automatic control. Yet, these values were only available for direct display, but not recorded in any way. This is partially due to the fact that production lines in this domain usually run without major changes for several decades. Some important process values, e.g., the power consumption of the extruder engines, were not measured at all. Thus, a first important step of the project was the integration and recording of these values. Appropriate hard- and software had to be installed. Additionally, environmental conditions with possible influence on the properties of the raw materials and thus the process behavior had to be recorded, e.g., temperature, humidity and pressure. 

Doblhoff-Dier O, Unterluggauer F, Huss S, Plail R, Katinger HW (1992) Pilot scale modular hard- and software concepts for animal cell fermentation, animal cells developments, processes and products. Butterworth-Heinemann, Oxford, pp 393 - 396... 

B.48, B.97]), the material characteristics and equipment performances can change dramatically from those found during testing (Section 9.1). Therefore, plant design should always include some extra capacity, sometimes even redundancy, and sufficient time during start-up and initial operation to allow adjustment of hard- and software settings to the actual conditions and optimize the process to realize the best possible product yield and quality. 

W. Theiss, Scout 2 - Spectrum interpretation by simulation, M. Theiss - Hard-and Software for Optical Spectroscopy, Aachen, 2001. 

Greater freedom in the combining of hard and software products... 

The receivers are controlled by separate processors which are communicating via a radio link in the UHF band. The controllers are IBM compatible and are communicating with the receivers via serial interfaces. The hard- and software components and the underlying algorithms are described in detail. The system allows update rates of 1 Hz and the delay for the position fix is less than two seconds. 

In the last years GPS has become a versatile tool for a variety of positioning problems. Innovative developments on both, the hard- and software field, have made GPS a competitive instrument for high-precision navigation, surveying, geodesy, and exploration. On the hardware sector especially the miniaturization and the enormous price reduction have to be considered. Higher comfort and lower power consumption were going hand in hand with hardware developments. 

A few experiments were performed with the system to test hard- and software. 

Summary on progress of instrumentation (hard and software) and advice 487... 

In spite of improved hard- and software, which have greatly expanded the tools available for simulating fluid flow in stirred tank reactors, a number of unsolved problems and open questions still exist. 

Until recently, reactor design, selection of suitable operating conditions, and scale up were performed using either rules of thumb [80] or different kinds of compartment models [36,81 -83].With the exponential increase in computing power, hard- and software tools became available to successfully implement simulation strategies based on integration of computational fluid dynamics (CFD) and structured biokinetics. 

Determination of system equivalence the equivalence of the present hard- and software with other comparable qualified systems was evaluated within the scope of the IQ. Based on that assessment further additional testing activities were identified with the support of the automation group. The evaluation was documented within the scope of the IQ protocol. 

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