samples/LangevinHull/ReadMe.txt

These are sample files used to demonstrate the Langevin Hull isobaric-isothermal ensemble. All files are equilibrated at their stated conditions.

Input File                                      Composition                                     Bath Properties

spce_1atm.md                            1372 SPC/E cluster                              1 atm, 300 K, 0.0089 Poise (viscosity of water)
spce_100atm.md                  1372 SPC/E cluster                              100 atm, 300 K, 0.0089 Poise

Au_300K.md                              20 A radius gold nanoparticle           4 GPa, 300K, 0.0089 Poise
Au_lowvisc.md                   40 A radius gold nanoparticle           4 GPa, 400K, 0.0089 Poise 
Au_highvisc.md                  40 A radius gold nanoparticle           4 GPa, 400K, 0.07288 Poise

spce_Au_1atm.md                 18 A radius gold nanoparticle   1 atm, 300K, 0.0089 Poise
                                                  surrounded by SPC/E water
spce_Au_100atm.md               18 A radius gold nanoparticle   100 atm, 300K, 0.0089 Poise
                                                  surrounded by SPC/E water


You can vary conditions to see how nanoparticle size or bath viscosity affect the system's response to changes in temperature or pressure.
Thermal equilibration is dependent on exposed surface area and bath viscosity. 


Revision:	1525
Committed:	Tue Nov 23 19:18:11 2010 UTC (15 years, 1 month ago) by kstocke1
Content type:	text/plain
File size:	1079 byte(s)
Log Message:	added LangevinHull samples and ReadMe; removed old SMIPD folder
#	User	Rev	Content
1	kstocke1	1525	These are sample files used to demonstrate the Langevin Hull isobaric-isothermal ensemble. All files are equilibrated at their stated conditions.
2
3			Input File Composition Bath Properties
4
5			spce_1atm.md 1372 SPC/E cluster 1 atm, 300 K, 0.0089 Poise (viscosity of water)
6			spce_100atm.md 1372 SPC/E cluster 100 atm, 300 K, 0.0089 Poise
7
8			Au_300K.md 20 A radius gold nanoparticle 4 GPa, 300K, 0.0089 Poise
9			Au_lowvisc.md 40 A radius gold nanoparticle 4 GPa, 400K, 0.0089 Poise
10			Au_highvisc.md 40 A radius gold nanoparticle 4 GPa, 400K, 0.07288 Poise
11
12			spce_Au_1atm.md 18 A radius gold nanoparticle 1 atm, 300K, 0.0089 Poise
13			surrounded by SPC/E water
14			spce_Au_100atm.md 18 A radius gold nanoparticle 100 atm, 300K, 0.0089 Poise
15			surrounded by SPC/E water
16
17
18			You can vary conditions to see how nanoparticle size or bath viscosity affect the system's response to changes in temperature or pressure.
19			Thermal equilibration is dependent on exposed surface area and bath viscosity.
20
21
22