CONFORMATIONAL AND PACKING ENERGY CALCULATIONS ON ETHYLENE COPOLYMERS

被引：5

作者：

NAPOLITANO, R ^{[1
]}

PUCCIARIELLO, R ^{[1
]}

VILLANI, V ^{[1
]}

机构：

[1] UNIV BASILICATA,DIPARTIMENTO CHIM,I-85100 POTENZA,ITALY

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 1994年 / 3卷 / 03期

关键词：

D O I：

10.1002/mats.1994.040030309

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

A conformational analysis was performed on the isolated chains of ethylene-propene and ethylene-1-butene copolymers. The lowest energy conformations in accordance with the chain repeating distance of polyethylene were used in packing energy calculations. The results of our calculations suggest that both methyl and ethyl groups are tolerated in the crystalline conformation of a single polyethylene chain, but only the methyl group is acceptable in the crystalline state if the packing energies and the lattice deformations are taken into account.

引用

页码：623 / 632

页数：10

共 50 条

[31] Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene-propylene) Copolymers
Tzounis, Panagiotis-Nikolaos
Argyropoulou, Dora, V
Anogiannakis, Stefanos D.
Theodorou, Doros N.
MACROMOLECULES, 2018, 51 (17) : 6878 - 6891
[32] Morphology and packing behavior of model ethylene/propylene copolymers with precise methyl branch placement
Lieser, G
Wegner, G
Smith, JA
Wagener, KB
COLLOID AND POLYMER SCIENCE, 2004, 282 (08) : 773 - 781
[33] Morphology and packing behavior of model ethylene/propylene copolymers with precise methyl branch placement
Günter Lieser
Gerhard Wegner
Jason A. Smith
Kenneth B. Wagener
Colloid and Polymer Science, 2004, 282 : 773 - 781
[34] New optimization method for conformational energy calculations on polypeptides: Conformational space annealing
Lee, J
Scheraga, HA
Rackovsky, S
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (09) : 1222 - 1232
[35] CONFORMATIONAL PREFERENCES OF 5-MEMBERED RINGS - CONFORMATIONAL ENERGY CALCULATIONS ON OXATHIOLANES
WILSON, GE
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (08) : 2426 - 2429
[36] CONFORMATIONAL ENERGY CALCULATIONS ON THE CRYSTALLINE STATE OF MESOGENIC POLYESTERS
NAPOLITANO, R
PIROZZI, B
TUZI, A
EUROPEAN POLYMER JOURNAL, 1988, 24 (02) : 103 - 107
[37] PCILO CONFORMATIONAL ENERGY CALCULATIONS ON MODEL POLYACRYLONITRILE MOLECULES
GANSTER, J
LOCHMANN, JR
POLYMER, 1990, 31 (06) : 1159 - 1163
[38] USE OF CONFORMATIONAL ENERGY CALCULATIONS IN THE DESIGN OF POLYPEPTIDE DRUGS
MOMANY, FA
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1979, (APR): : 39 - 39
[39] Energy calculations related to aliphatic chain-packing modes
Meister, A
Förster, G
Blume, A
TRENDS IN COLLOID AND INTERFACE SCIENCE XIV, 2000, 115 : 259 - 264
[40] TREATMENT OF HYDRATION IN CONFORMATIONAL ENERGY CALCULATIONS ON POLYPEPTIDES AND PROTEINS
SCHERAGA, HA
STRUCTURE AND REACTIVITY IN AQUEOUS SOLUTION: CHARACTERIZATION OF CHEMICAL AND BIOLOGICAL SYSTEMS, 1994, 568 : 360 - 370

← 1 2 3 4 5 →