From marg@chem1.chem.swin.edu.au Sun Aug 31 06:21:09 1997 Received: from chem1.chem.swin.edu.au for marg@chem1.chem.swin.edu.au by www.ccl.net (8.8.3/950822.1) id FAA21650; Sun, 31 Aug 1997 05:33:07 -0400 (EDT) Received: from localhost (marg@localhost) by chem1.chem.swin.edu.au (8.7.1/8.7.1) with SMTP id TAA24158 for ; Sun, 31 Aug 1997 19:38:26 +1000 (EST) Date: Sun, 31 Aug 1997 19:38:25 +1000 (EST) From: Margaret Wong To: CHEMISTRY@www.ccl.net Subject: optimisation of several factors simultaneously Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCL'ers This isn't quite computational chemistry but I hope that someone is able to help. We have a post-graduate student working in our department trying to optimise a biochemical system. Does anyone know of a package whic might help him do this. What follows is his description of his problem. Any help would be appreciated. THANKS PROBLEM ************************************************************** A software package which can optimise a mass balance for a system. Description of problem: I am attempting to generate a mass balance for a water circuit in a recycling paper mill. Some tank volumes and flow rates can all be accurately recorded, others can only be approximated, some must be constrained within certain limits, and other are either in open or closed states. The computer model would be expected to generate a list of flow rate specification in order to achieve an overall balance for the system. Once this has been established I will need to simulate the addition of enzyme to the system. Two parameters must be monitored; protein concentration and enzyme activity. A complication arises with enzyme activity since this parameter is governed by half-life. Different tanks within the paper mill are set to different temperatures, and this must be reflected in the enzyme activity half-life. The next step is to introduce paper fibres to the water circuit. These fibres follow a distribution in which the number of small fibres out numbers the number of large fibres. The distribution of fibres alters at various points within the mill where pulp (a slurry of fibres) thickening or dilution process occurs. This parameter must also be subject to a mass balance. The final hurdle is to simulate adsorption or affinity interactions between the enzyme and fibres. The degree of adsorption affects the enzyme distribution dynamics in the water circuit. Edmond Lascaris ****************************************************************** cheers Margaret _ Dr Margaret Wong V marg@chem1.chem.swin.edu.au _-_|\ \_ (_)o Chemistry Dept ) ( mgw@stan.xx.swin.edu.au / \