- 1、本文档共21页,可阅读全部内容。
- 2、原创力文档(book118)网站文档一经付费(服务费),不意味着购买了该文档的版权,仅供个人/单位学习、研究之用,不得用于商业用途,未经授权,严禁复制、发行、汇编、翻译或者网络传播等,侵权必究。
- 3、本站所有内容均由合作方或网友上传,本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺!文档内容仅供研究参考,付费前请自行鉴别。如您付费,意味着您自己接受本站规则且自行承担风险,本站不退款、不进行额外附加服务;查看《如何避免下载的几个坑》。如果您已付费下载过本站文档,您可以点击 这里二次下载。
- 4、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等,请点击“版权申诉”(推荐),也可以打举报电话:400-050-0827(电话支持时间:9:00-18:30)。
查看更多
Multi-scale modeling of poly(isoprene) melts
a
r
X
i
v
:
c
o
n
d
-
m
a
t
/
0
0
1
0
2
9
3
v
1
[
c
o
n
d
-
m
a
t
.s
o
f
t
]
1
9
O
c
t
2
0
0
0
Multi-scale modeling of poly(isoprene) melts
Roland Faller?
Florian Mu?ller-Plathe
Max-Planck-Institut fu?r Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
February 1, 2008
Abstract
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of
structure and dynamics of poly-isoprene melts are compared. The lo-
cal structure and chain packing is mainly determined by the atomistic
details of the polymer architecture. The large-time dynamics encoun-
tered in NMR experiments can be explained by meso-scale simulations
including stiffness. The connecting link between the two scales is the
stiffness which, although being a local property, influences strongly
even the long-timescale dynamics. The standard reptation scenario
fails to explain the observed dynamics. We propose strong reptation
as a modified reptation scenario in which the local Rouse motion is
absent.
Keywords: Poly-isoprene, Modeling, Molecular Dynamics
1 Introduction
The large abundance of polymers and their variety of applications
make them an interesting target of study in theoretical material sci-
ence. The understanding of the differences and similarities of the
various materials is an important prerequisite for the goal of CAMD
- computer aided materials design. The dream of chemical engineers
would be to develop in the workstation the perfect material for a given
purpose.
?present address: Department of Chemical Engineering, University of Wisconsin-
Madison, 1415 Engineering Drive, Madison, WI 53706
1
To come closer to this distant goal, much effort in various fields
is necessary. As polymeric materials are characterized by the im-
portance of various length scales, the understanding of the interplay
between these scales is of utmost importance. Methods adapted to all
relevant scales are needed from the experimental as well as from the
theoretical or simulational viewpoint. In simulati
文档评论(0)