Molecular and thermodynamical modeling: Principles (forcefields, statistical-ensembles), overview of online databases - SPECIALIZED TRAINING MODULES
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date: January 03, 2021
content: 46 slides
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title: Molecular and thermodynamical modeling: Principles (forcefields, statistical-ensembles), overview of online databases - SPECIALIZED TRAINING MODULES
source: Specialized_Unit_6_1_thermo_Vitrac.pptx
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contact: olivier.vitrac@agroparistech.fr
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Fitness lecture - $2020/12/21$ (v0.33)
Specialized modules
6. Molecular and thermodynamical modeling
6.1 Principles (forcefields, statistical-ensembles), overview of online databases
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5. FMECA applied to food packaging design
5.3 Computer-aided approaches
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6.2 Microscopic theories of transport coefficients and free-energies
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Unit
What is molecular modeling? 3
What is molecular modeling?
Why Molecular Modeling?
Main contributions of molecular modeling
Molecular modeling is quantively-oriented
A short story
Molecular modeling? Statistical Mechanics? Statistical Physics? Statistical Thermodynamics? 9
E tot
Example of simple potentials
POTENTIALS
Molecular modeling = computational force microscope?
Energy range
How to derive forcefields?
Modeling scaling
Molecular Dynamics Example of Limitations
COARSE-GRAINING PROCESS
How to move on energy surfaces?
How to move on energy surfaces?
Molecular dynamics
Kinetic Monte Carlo
Tier
Phase separation
Phase separation: morphology 27
Melting / Crystalization
Crystallization PE (45 ns)
Block polymer micro-phase separation
Block polymer
FOOD AND PACKAGING SYSTEMS
Permeation
Methods to Calculate Excess Chemical Potential in Polymers for Molecules differing in - Size and Shape
Methods to Calculate Excess Chemical Potential in Polymers for Molecules differing in - Size and Shape
Liquid-polymer partitioning
Partitioning with ternary mixtures
Acetylation rate from 0 to 100%
MACROSCOPIC vs MICROSCOPIC MIXING ENERGIES For binary systems
Values of
Comparison between the microscopic and mean field approximation - Effect of acetylation rate on
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6.2 Microscopic theories of transport coefficients and free-energies
Molecular and thermodynamical modeling: Principles (forcefields, statistical-ensembles), overview of online databases - SPECIALIZED TRAINING MODULES undefined author version : production ( 0.331 ) date : January 03 , 2021 content : 46 slides class : specialized>S6>U6. 1 >part1 title : Molecular and thermodynamical modeling : Principles (forcefields, statistical-ensembles), overview of online databases - SPECIALIZED TRAINING MODULES source : Specialized_Unit_6_1_thermo_Vitrac.pptx hash : 2 fcd4cfef07410892180b106cbe743b8 contact : olivier.vitrac @agroparistech .fr [16:13:50 - 03/01/2021]olivi@LX-Olivier2020> pptx2reveal_v2 with the following parameters: parameter value wwwroot : /home/olivi/Bulk/fitness2020/sandbox/www20201221 wwwrel : lectures/html/specialized/S6/U6.1 wwwlib : lectures/src pptxfolder : /home/olivi/Bulk/fitness2020/download20201123/fItNeSs _ sPeCiAlIzEd tRaInInG MoDuLeS/SeSsIoN 6 _ MoLeCuLaR AnD ThErMoDyNaMiCaL MoDeLiNg/uNiT 6.1 PrInCiPlEs (FoRcEfIeLdS, sTaTiStIcAl-eNsEmBlEs), oVeRvIeW Of oNlInE DaTaBaSeS pptx : Specialized_Unit_6_1_thermo_Vitrac.pptx imfolder : src_part1 imsourcefolder : impat : Slide*.jpg svgpat : Slide*.svg author : undefined author contact : olivier.vitrac@agroparistech.fr YAMLtitle : specialized>S6>U6.1>part1 title : Molecular and thermodynamical modeling: Principles (forcefields, statistical-ensembles), overview of online databases - SPECIALIZED TRAINING MODULES vrsn : 0.331 mdfile : part1.md projectname : part1 theme : moon resize : 1200x900 initialscale : 0.8 maximumscale : 2 userscalable : yes headingshift : headingshiftnotes : ## fontsize : 0.7 hash : 2fcd4cfef07410892180b106cbe743b8 maxtitle : 120 maxcontentslide : 12 favicon : ~/Bulk/fitness2019/template/favicon/favicon.ico mainindex : lectures/html/index.html dependencymain : index.html imformatpreferred : svg svgmaxsize : 1200 KB pdf : Specialized_Unit_6_1_thermo_Vitrac.pdf