PROMOT: A Modeling Tool for Chemical Processes

The novel process modeling tool PROMOT supports the object-oriented modeling of chemical processes for the simulation environment DIVA. In PROMOT, differential-algebraic process models can be built by aggregating structural and behavioral modeling entities that represent the topological structure or the dynamic and steady-state behavior, respectively, of the investigated chemical processes. Process models and their modeling entities may be defined either in an object-oriented modeling language or with a graphical user interface. This paper discusses the modeling concept, the modeling language, the knowledge representation aspects, and the implementation of PROMOT.     

Synthetic and X-ray diffraction studies of borosiloxane cages [R′Si(ORBO)3SiR′] and the adducts of [BuSi{O(PhB)O}3SiBu] with pyridine or N,N,N′,N′-tetramethylethylenediamine

Eleven borosiloxane [R′Si(ORBO)₃SiR′] compounds where R′ = Bu^t and R = Ph (1), 4-PhC₆H₄ (2), 4-Bu^tC₆H₄ (3), 3-NO₂C₆H₄ (4), 4-CH(O)C₆H₄ (5), CpFeC₅H₄ (6), 4-C(O)CH₃C₆H₄ (7), 4-ClC₆H₄ (8), 2,4-F₂C₆H₃ (9), and R′ = cyclo-C₆H₁₁ and R = Ph (10), and 4-BrC₆H₄ (11) have been synthesized and characterized by spectroscopic (IR, NMR), mass spectrometric and, for compounds where R′ = Bu^t and R = 4-PhC₆H₄ (2), 4-Bu^tC₆H₄ (3), 3-NO₂C₆H₄ (4), CpFeC₅H₄ (6) and 2,4-F₂C₆H₃ (9), X-ray diffraction studies. These compounds contain trigonal planar RBO₂ and tetrahedral R′SiO₃ units located around 11-atom “spherical” Si₂O₆B₃ cores. The dimensions of the Si₂O₆B₃ cores in compounds 2, 3, 4, 6 and 9 are remarkably similar. The reaction between [Bu^tSi{O(PhB)O}₃SiBu^t] (1), and excess pyridine yields the 1:1 adduct [Bu^tSi{O(PhB)O}SiBu^t]. NC₅H₅ (12) while the reaction between 1 and N,N,N′,N′-tetramethylethylenediamine in equimolar amounts affords a 2:1 borosiloxane:amine adduct [Bu^tSi{O(PhB)O}₃SiBu^t]₂ · Me₂NCH₂CH₂NMe₂ (13). Compounds 12 and 13 were characterised with IR and (¹H, ¹³C and¹¹B) NMR spectroscopies and the structure of the pyridine complex 12 was determined with X-ray techniques.