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chemical kinetics

• To: mathgroup at yoda.physics.unc.edu
• Subject: chemical kinetics
• From: srandyt at circe.fr (Randall Thomas)
• Date: Mon, 27 Sep 93 11:00:23 +0200

		
		Jean Peccoud writes :************* 
	Does anybody have something (like a package) specially designed for
		chemical kinetics studies ? This could, for instance, generate the set of
		differential equations from the set of chemical reaction.
		***************************
		
		
		I'm sure there are packages designed specifically for chemical kinetics,
		in fact I'm sure I've received ads for some, though I've since forgotten
		their names (shame on me). However, The generalized network simulator, SPICE,
		and especially its commercial version for all platforms, PSpice, are VERY
		convenient for many kinds of flow systems, compartmental systems, reaction/
		diffusion coupling, epithelial transport, and, of course, chemical kinetics.
		It allows you to formulate the chemical reaction network as a set of
		coupled flow networks, specifying the constitutive relations (i.e. reaction
		kinetics of each step) as arbitrary functions of potentials (i.e., concen-
		trations, chemical potentials, ... votre choix) and/or flows (currents)
		elsewhere in the system. Very flexible. No need to set out the differential
		equations explicitly - SPICE solves the network using Kirchoff's Laws and
		nodal analysis (to say it simply!). Good numerics, even for stiff systems.
		
		The only hitch is that the most convenient variety, PSpice, has an engineer-
		oriented price-tag. Generic SPICE can be (or used to be) obtained free for
		mainframes and most workstations (anybody compiled it on a MAC or PC?), but
		requires the use of polynomials for definition of nonlinear constitutive
		relations.
		
		I recently bought NODAL in hopes it would do the same job in a more convivial
		and more democratic (because cheaper) environment, i.e., in Mathematica.
		UNFORTUNATELY, the "current- and voltage-controlled voltage or current
		sources" in Nodal are restricted to being linear (i.e., a constant multiplies
		a current or voltage), which makes it perfectly useless for the kinds of
		general system simulation (as opposed to electrical circuit simulation) that
		we do with (P)Spice. There may be a nonlinear version in the works (??).
		
		In France, PSpice is distributed by ATAC DIFFUSION, 3 rue du Marechal de
		Lattre de Tassigny, 78150 Le Chesnay, tel: (33-1) 39 63 20 76, fax:
		(33-1) 39 66 00 31. Ask for Mr. Chazarain.
		
		If you come to Paris, Mr. Peccoud, please look me up and we can talk about
		this over lunch.
		
		_____
		Randall THOMAS
		INSERM U.323, CHU Necker
		156, rue de Vaugirard
		75730 Paris Cedex 15
		tel: (1) 43 06 15 25
		fax: (1) 40 61 55 91