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Computer Aided Synthesis of Polymers and Blends with Target Properties (Paper 1). Optimization of Elastic Properties in the Design of Textile Composite Materials (Paper 2) Disclosure Number: IPCOM000217412D
Publication Date: 2012-May-07
Document File: 51 page(s) / 2M

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Page 01 of 51

Computer Aided Synthesis of Polymers andBlends with Tmget Properties

of polymers with desk?ed properties is a cldkkgbg k o k which often

indyes cansidatatdetinaeandmnrm. lhditkdly. synthesis haveinvolved akidmdenvrapproach wheredHerent candidate mplanrtes tested in the Iaboratory. This procadmebrery@ve, timea- and ienot teed tocplminate in the otthe de&d moleCttta htbL, paper, asystematic

method forthe syntheeh of polymermolecules with adested attofproperties Winbe described. The problem of syntheabg the d&ed mdecule will befonntllatea Ma mixed integer no&ear p w m . The program will have the potatid ofdesigning addition andcmdensatfon polymers that may bealiphatic araramatic. The deign prcrcedure kthen extended tothe synthesis ofpolymer biends. Theuse of a glob$ optimhtion W q u etosolva synthesfs probktw ofmwmable dimensionality will as0be &scussed. Case studh aresolved to @ w W sthe eftimcy of the synthesta ptocedure.

1 Introduction


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OCT-BB-1995 17:W FROM W CHEfl. EIffi. EFT.


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OCT-08-1995 17:61 FROM RU CHEM. ENG. DWT. TO ~t3799879171375342~P.04

Aromatic groups art eleo hchrdtd id the design. This formulation wiU then beextanded

to the ddgn of polyzna blends. Tfie main limitation of the mathematical optimiestion a p p dis that the rroluth p d m

                       may betrapped insubsptidlocal points within the iearch spwze owing to noa-eranvczrity. Inthe propcrocrt approach, a glow q t h h t i o n algorithm baed OR htud&pia will beemployedfarp r o b hof reasonable dimension- dity to identify the global (bed) &don- The dution procedure willthenbepnemtad bnd eewd c8#dudiar solved toilltutmte the useftheme ofthe propod approach,

2 Problem formulation

2.1 Condensation/Additioa Polymer Design:
Ageaetalprobkmfatmulationfor the design of both additkn andcwdmsatiompolpm

willbedevelopedW.The malecalardesignprob$ancanbertated as'&aadesired raage for aset ofpropatiss and pcrSonnancs ctitaria,desigu tbrrp o l p athat h t


pogsesleinll properties within the wceptable tang@. The problcsz will befonsulated as an opt-tion program w b

                 objktive is to optkuh the parfannasca of the polymer by miuimiaipg or r&im%ng a certain pafonnance function w& wtiafping comtraiuta on

p~ptrticaand feasiiility. Mati~umakically,theptogrsm takbclthe form ofPf:

OptimiBef ( ~ )

mibjta totbeaorurtFBints,

A s P(W) IP,

S(m) I0 (PI)

D(W) 5 0


qio the numbefof times thu itbp u papptarsin the pctlyxner

f(q)is aprfarmmcecriteriafor the polymer
P(m) is the vector of pradictedpmperties fatthe palsmas
PIis the vector of lower borrpdrspeciiied anthe *OILS polymer pm@es

P, if thevector ofuppa buncia spuSeii anthevaricma polper properties S(q) is the&or ofstmcturd feasibility ccmstrahta

D(q)is the vector of constraints imposed bythe designer indicatiug hio/herpdmoerr on

  The pmpe-rticaof the polymer amdetermind bythe gtottps that occur in its repeating unit using tbap u pCantribution theory. The dmcturd fdbilityofthe desi...