Modelling of physico-Modelling of physico-chemical phenomenachemical phenomenathrough a mesoscale through a mesoscale approach approach

Jean-Yves DolveckPHD in macromolecular chemistery - 1993Electrochemist engineer.

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Strategic scheduleStrategic schedule

Different goals pursued througth this project of molecular modelling :

- To build simulation tools based on Monté-Carlo methods :

- To illustrate different phenomena.- Pédagogical aim.- To support research investigations.

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long term objectiveslong term objectives

To build a data base of illustration programs

To build pedagogic tools.To build programs which

formalize the results obtained by real experimental analysis. 2

Tactical carrying out and Tactical carrying out and meansmeans

Carrying out : ◦ To build simulation programs which can run on

personal computeurs.◦ To build simulations which can give results in a

reasonable time and with enough accuracy.Means :

◦ Working on actual existing computers ◦ Working with a programmation langage which

can generate graphics and compiled programs.◦ Searching more and more faster algorithms

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Actual carrying out :Actual carrying out :

Programmation language : JAVAComputers : PC Pentium Algorithms : Monté-CarloSubjects : diffusion, cristallization,

Properties of liquids, properties of gases.Publications and communications : 1

séminar, 1 publication, some one line simulations.

Some confrontations yet effected :◦ Aging of polymers◦ perméation, sorption◦ Vitrous transition of polymers◦ gas Kinetics

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Comparizon between last and Comparizon between last and actuel informatic toolsactuel informatic tools

Last difficulties :◦old computers run too slowly.◦Calculation runs were very expensive.◦One must be specialized for calculation.

Actual Opportunities :◦More powerfull PC computeurs.◦ Inforlatics is more and more practised.◦Powerfull programmation laguages.

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Complémentary strategies :Complémentary strategies :Numéric simulations :

◦ advantage : very powerfull.◦ disadvantage : one must know the

mathematical formalization◦ Cost : fixed by preparation of calculation.

Experimental analysis :◦ advantage : some real cases are observed.◦ disadvantage : extrapolation is difficult.◦ Cost : fixed by experimental analyasis and tools.

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Conclusion : The ways of Conclusion : The ways of investigations :investigations :To follow these three stratégies :

◦Monté-Carlo simulations,◦Numéric simulations,◦Experimental analysis.

To compare the résults gived by the three investigations.◦ If agreement : The strategies are validated.◦ If disagreement : To verify each obtained

result.Remark : All the stratégies complement

one another.7