Group Meeting Update

Xiaoyan Wang
3/30/2021
Overview
• What polymer chain looks like?

• Dumbbell Model
Hookean Dumbbell
FENE

• The Bead-Spring Chain Model

Rouse model
Zimm model
The Bead-Spring Chain Model
• To replace a portion of the chain
containing several hundred
backbone atoms by a “spring” and
concentration the masses of the
atoms in “beads”

• N beads connect together linearly

with N-1 springs
Fig 1: N beads and N-1 springs bead-spring chain model
Dumbbell
Model
•N=2

Fig2: Elastic dumbbell with configuration given by vector Q

Geometry of chainlike molecules
•  Bead vectors
[1]

• Connector vectors
[2]

[3]
•• ,  … Number of beads 1,2,3,…,N
• i, j, k … Number of connectors 1,2,3,…,N-1

 
𝑄 𝑘 = ∑ 𝐵´𝑘𝑣 𝑟 𝑣 [4]

𝑟 𝑣 −𝑟 𝑐 =∑ 𝐵𝑣𝑘 𝑄 𝑘
 
[5]
𝑘
•  The matrix elements are defined by

[6]

[7]
 • 
• Kramers matrix

[8]

• Rouse matrix

[9]
Elastic Dumbbell Models
• 
• Each bead is presumed to experience four kinds of forces

a) A hydrodynamic drag force

b) A Brownian force

c) An intramolecular force

d) An external force

( h) ( 𝑏) ( 𝜙) (𝑒 )
 
𝐹 𝑣 +𝐹 𝑣 +𝐹 𝑣 +𝐹 𝑣 =0( 𝑣=1,2) [10]
•  The diffusion equation for

[11]
 Stress Tensor
• 
[12]

[13]

[14]
 Non-Hookean Dumbbells
•  Finitely extensible nonlinear elastic (FENE)
, [15]
• Stress tensor

[16]

[17]
• Approximate constitutive equation

[18]

Where
[19]

  𝐻 𝑄20 [20]
𝑏=
𝑘𝑇
  𝜁
𝜆𝐻= [21]
4𝐻
The Bead-Spring Chain Models
 •
Diffusion Equation for

[22]

• Stress tensor

[23]
Rouse Model
•  Normal coordinate
[24]

∑ Ω𝑖𝑗 Ω𝑖𝑘 =𝛿 𝑗𝑘
  [25]

∑ ∑ Ω 𝑗𝑖 𝐴 𝑗𝑘 Ω𝑘𝑙 =𝑎𝑙 𝛿 𝑖𝑙
  [26]

𝑗 𝑘

  Where are the eigenvalues of the Rouse matrix

• Constitutive equation

𝜏 =−𝜂 𝑠 𝛾˙ + ∑ 𝜏 𝑗
  [27]

𝑗
[28]

[29]

[30]
• Configuration-space distribution function

[31]

where

[32]
Zimm Model
•  Hydrodynamic center of resistance

[33]

• Then we replaces Eq 4 & 5 by

[34]

[35]
[36]

[37]

[38]

[39]
•  Diffusion equation for

[40]

• Constitutive equation

[41]

With modified time constants

[42]
Question?