Modelling of physico-chemical phenomena through a mesoscale approach Jean-Yves Dolveck PHD in macromolecular chemistery Electrochemist engineer. 09/10/2015

Strategic 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. 09/10/2015 1

long 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 means 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 3

Actual carrying out : Programmation language : JAVA Computers : PC Pentium Algorithms : Monté-Carlo Subjects : 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 4

Comparizon between last and actuel 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. 5

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. 6

Conclusion : The ways of 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