trunk/nonperiodicVSS/response.txt

For reviewer 1:

We would like to thank reviewer 1 for bringing the previous use of
RNEMD methods for curved interfaces to our attention.  We have added
citations and a paragraph describing the work on thermal transport in
carbon nanotubes to the introduction.

Reviewer 1 also asked an important question about comparing this
method to equilibrium molecular simulations of rotational friction.
This is an excellent suggestion. 

Rotational correlation times of roughened spheres in explicit solvent
were investigated using equilibrium molecular dynamics by Heyes et
al. (10.1080/002689798168682), and they found that rotational
diffusion of the rough spheres exhibits effective solvent viscosities
that are significantly below the bulk viscosity.  From this they
concluded that the rate of rotation is faster than predicted using
classical Stokes-Einstein stick boundary conditions.  This is
consistent with our observations for the smaller spheres.  The effect
observed by Heyes et al. disappears or reverses for larger spheres in
higher density solvents.  This would be consistent with our
observation of the 40 A nanoparticles. 

Sun et al. (10.1063/1.2936991) have also done previous equilibrium MD
simulations on smooth ellipsoids and rigid dumbbell shapes in an
explicit solvent. They observed slower than stick boundary predictions
for the rotational motion of the smooth ellipsoid, but significantly
faster than stick behavior for the roughened surface of the rigid
dumbbell.  Because our ellipsoids are relatively roughened atomic
surfaces, we appear to be closer to the dumb-bell behavior than the
smooth ellipsoid.

We have added a paragraph describing these comparisons to the
discussion section in our revised manuscript.


For reviewer 2:

We thank the reviewer for the comments.  To address the questions
about the ellipsoidal results, we have added references to Perrin's
work on the hydrodynamics of ellipsoids near Eqs. 15-17
Revision:	4100
Committed:	Fri Apr 11 18:47:16 2014 UTC (11 years, 9 months ago) by gezelter
Content type:	text/plain
File size:	1945 byte(s)
Log Message:	Final Edits and response
#	User	Rev	Content
1	gezelter	4100	For reviewer 1:
2
3			We would like to thank reviewer 1 for bringing the previous use of
4			RNEMD methods for curved interfaces to our attention. We have added
5			citations and a paragraph describing the work on thermal transport in
6			carbon nanotubes to the introduction.
7
8			Reviewer 1 also asked an important question about comparing this
9			method to equilibrium molecular simulations of rotational friction.
10			This is an excellent suggestion.
11
12			Rotational correlation times of roughened spheres in explicit solvent
13			were investigated using equilibrium molecular dynamics by Heyes et
14			al. (10.1080/002689798168682), and they found that rotational
15			diffusion of the rough spheres exhibits effective solvent viscosities
16			that are significantly below the bulk viscosity. From this they
17			concluded that the rate of rotation is faster than predicted using
18			classical Stokes-Einstein stick boundary conditions. This is
19			consistent with our observations for the smaller spheres. The effect
20			observed by Heyes et al. disappears or reverses for larger spheres in
21			higher density solvents. This would be consistent with our
22			observation of the 40 A nanoparticles.
23
24			Sun et al. (10.1063/1.2936991) have also done previous equilibrium MD
25			simulations on smooth ellipsoids and rigid dumbbell shapes in an
26			explicit solvent. They observed slower than stick boundary predictions
27			for the rotational motion of the smooth ellipsoid, but significantly
28			faster than stick behavior for the roughened surface of the rigid
29			dumbbell. Because our ellipsoids are relatively roughened atomic
30			surfaces, we appear to be closer to the dumb-bell behavior than the
31			smooth ellipsoid.
32
33			We have added a paragraph describing these comparisons to the
34			discussion section in our revised manuscript.
35
36
37			For reviewer 2:
38
39			We thank the reviewer for the comments. To address the questions
40			about the ellipsoidal results, we have added references to Perrin's
41			work on the hydrodynamics of ellipsoids near Eqs. 15-17