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Commit 73327b46 authored by Ian Bell's avatar Ian Bell
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More for model potentials

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doc/source/models/model_potentials.ipynb
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%% Cell type:markdown id:940cc903 tags: %% Cell type:markdown id:940cc903 tags:
# Model Potentials # Model Potentials
These EOS for model potentials are useful for understanding theory, and capture some (but perhaps not all) of the physics of "real" fluids. These EOS for model potentials are useful for understanding theory, and capture some (but perhaps not all) of the physics of "real" fluids.
%% Cell type:code id:f5463428 tags: %% Cell type:code id:f5463428 tags:
``` python ``` python
import teqp import teqp
teqp.__version__ teqp.__version__
``` ```
%% Cell type:markdown id:bf22ac3d tags: %% Cell type:markdown id:bf22ac3d tags:
# Square-well ## Square-well
The potential is defined by
$
V(r) = \left\lbrace \begin{array}{cc}
\infty & r < \sigma \\
-\varepsilon & \sigma < r < \lambda\sigma \\
0 & r > \lambda \sigma
\end{array}\right.
$
from which an EOS can be developed by correlating results from molecular simulation.
%% Cell type:code id:435a84a9 tags: %% Cell type:code id:435a84a9 tags:
``` python ``` python
m = { m = {
"kind": "SW_EspindolaHeredia2009", "kind": "SW_EspindolaHeredia2009",
"model": { "model": {
"lambda": 1.3 "lambda": 1.3
} }
} }
model = teqp.make_model(m) model = teqp.make_model(m)
``` ```
%% Cell type:markdown id:f0caf9ea tags: %% Cell type:markdown id:f0caf9ea tags:
# EXP-6 ## EXP-6
%% Cell type:code id:dc38b705 tags: %% Cell type:code id:dc38b705 tags:
``` python ``` python
m = { m = {
"kind": "EXP6_Kataoka1992", "kind": "EXP6_Kataoka1992",
"model": { "model": {
"alpha": 12 "alpha": 12
} }
} }
model = teqp.make_model(m) model = teqp.make_model(m)
``` ```
%% Cell type:markdown id:b87cbd05 tags: %% Cell type:markdown id:b87cbd05 tags:
# Lennard-Jones Fluid ## Lennard-Jones Fluid
The EOS for Lennard-Jones is that from Thol et al.
%% Cell type:code id:739e3e2b tags: %% Cell type:code id:739e3e2b tags:
``` python ``` python
m = { m = {
"kind": "LJ126_TholJPCRD2016", "kind": "LJ126_TholJPCRD2016",
"model": {} "model": {}
} }
model = teqp.make_model(m) model = teqp.make_model(m)
``` ```
%% Cell type:markdown id:fad87158 tags: %% Cell type:markdown id:fad87158 tags:
# Two-Center Lennard-Jones Fluid ## Two-Center Lennard-Jones Fluid
%% Cell type:code id:ae5646de tags: %% Cell type:code id:ae5646de tags:
``` python ``` python
m = { m = {
'kind': '2CLJF-Dipole', 'kind': '2CLJF-Dipole',
'model': { 'model': {
"author": "2CLJF_Lisal", "author": "2CLJF_Lisal",
'L^*': 0.5, 'L^*': 0.5,
'(mu^*)^2': 0.1 '(mu^*)^2': 0.1
} }
} }
model = teqp.make_model(m) model = teqp.make_model(m)
m = { m = {
'kind': '2CLJF-Quadrupole', 'kind': '2CLJF-Quadrupole',
'model': { 'model': {
"author": "2CLJF_Lisal", "author": "2CLJF_Lisal",
'L^*': 0.5, 'L^*': 0.5,
'(mu^*)^2': 0.1 '(mu^*)^2': 0.1
} }
} }
model = teqp.make_model(m) model = teqp.make_model(m)
``` ```
......
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