Dynamic simulators, architectures

Sequential-Modular approach is mostly used in steady state flowsheeting, among we may cite as major products Aspen Plus, ChemCad, Hysys, ProII, Prosim, and Winsim (see Table 2.2 for information). However, there are some dynamic simulators built on this architecture, the most popular being Hysys. 

In Equation-Oriented (EO) approach the software architecture is close to a solver of equations. EO is more suited for dynamic simulation since this can be modelled by a system of differential-algebraic equations (DAE) of the form ... 

Venkateswaran, J., Son, Y., and Jones, A. Hierarchical production planning using a hybrid system dynamic-discrete event simulation architecture. In Proceedings of the 2004 Winter Simulation Conference, volume 2, pages 1094-1102, 2004. 

Jang, S.S., Cagin, T., and Goddard Jill, W.A. (2003) Effect of cycUc chain architecture on properties of dilute solutions of polyethylene from molecular dynamics simulations. Journal of Chemical Physics, 119,1843-1854. 

Abstract Amphiphilic polymers have the ability to self-assemble into supramolec-ular structures of great complexity and utility. Nowadays, molecular dynamics simulations can be employed to investigate the self-assembly of modestly sized natural and synthetic macromolecules into structures, such as micelles, worms (cylindrical micelles), or vesicles composed of membrane bilayers organized as single or multilamellar structures. This article presents a perspective on the use of large-scale computer simulation studies that have been used to xmderstand the formation of such structures and their interaction with nanoscale solutes. Advances in this domain of research have been possible due to relentless progress in computer power plus the development of so-called coarse-grained intermolecular interaction models that encode the basic architecture of the amphiphUic macromolecules of interest. 

Sinsawat, A. et al. (2003) Influence of polymer matrix composition and architecture on polymer nanocomposite formation Coarse-grained molecular dynamics simulation. J. Polym. Sci. Part B Polym. Phys.. 41, irj2-i27(>. 

Hypercubes and other new computer architectures (e.g., systems based on simulations of neural networks) represent exciting new tools for chemical engineers. A wide variety of applications central to the concerns of chemical engineers (e.g., fluid dynamics and heat flow) have already been converted to run on these architectures. The new computer designs promise to move the field of chemical engineering substantially away from its dependence on simplified models toward computer simulations and calculations that more closely represent the incredible complexity of the real world. 

These simple examples can only show the opportunity to further extend the value chain planning model usage for decision support integrated in simulation-based optimization architecture. There is an opportunity for further industry-oriented research to better understand production-price dynamics in different types of value chain networks. 

Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid Monomer... 

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