US 5,260,882 AGranted

Process for the estimation of physical and chemical properties of a proposed polymeric or copolymeric substance or material

AssigneeRohm and Haas Company

InventorsMario Blanco, Thomas H. Pierce

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Abstract

A process for estimation of properties utilizing experimental information using constraint determined by chemical kinetics, statistical thermodynamics and molecular mechanics including experimental information on proposed polymeric or copolymeric substances of large molecules for the estimation of the physical properties of the substances by first defining the substances molecular chemical composition, second, estimating properties of the molecular chemical composition when 3-dimensionally folded, third, forming the composition into a polymeric cluster, fourth, estimating the physical properties of the polymeric cluster, and finally preparation of the polymeric substances having the properties as estimated. The present invention overcomes the "multiple stable minimum " which is associated with prior polymer modeling approaches of large molecules.

Claims17

Dependent claims

A process relating to polymer production wherein, with the aid of a digital computer, stable polymeric substances are simulated by empirical functions, an appropriate polymer having useful properties of size, shape, composition, volume, stiffness, and polymer structure is selected from said simulated polymeric substances, and a useful polymer is produced, comprising

providing the computer with a data base of polymer molecular connectivities of polymeric substances,
from the molecular connecivities selecting information to form a monomer and determining chemical composition through estimation of individual polymer chain chemical composition,
calculating by statistical thermodynamics the shape of three-dimensional folding large molecules of the polymeric substances,
assembling the resulting 3-dimensionally folded molecular chemical composition into a proposed polymeric cluster of the polymeric substances,
visually displaying by computer generated graphics or pictures said polymeric clusters,
estimating at least one of the physical properties of size, shape, composition, volume, stiffness or polymer structure of the resulting proposed displayed polymeric cluster,
choosing a proposed polymeric cluster having at least one useful physical property,
producing said selected cluster by synthesizing the resulting polymeric product by a format,
wherein the estimated physical property of the simulated cluster of the polymeric substance is related to the resulting polymer product.

6 more elements

A process relating to polymer production by identification of polymeric substances by empirical functions to simulate final stable polymeric substances,

with the aid of a digital computer,
comprising providing the computer with a data base of polymer molecular connectivities of polymeric substances,
from the molecular connectivities selecting information to form a monomer and determining chemical composition through estimation of individual polymer chain chemical compositions,
calculating by a method of statistical thermodynamics the shape of three-dimensional folding large molecules of the polymeric substances,
assembling the resulting 3-dimensionally folded molecular chemical composition into a proposed polymeric cluster of the polymeric substances,
visually displaying, using computer graphics, the computer generated picture of the resulting polymeric cluster,
evaluating properties of the resulting displayed polymeric cluster,
using said properties of the visually displayed polymeric cluster to select an appropriate polymer product,
and synthesizing said selected appropriate polymer product by a format for synthesizing said polymer product,
wherein the produced polymer product has at least one related property to the graphically displayed and selected proposed polymeric structure, whereby final stable polymeric substances are simulated and produced.

7 more elements

Dependencies are inferred from the claim text.