Repository navigation
Expand file tree
/
Copy pathmod.rs
More file actions
310 lines (280 loc) · 8.18 KB
/
Copy pathmod.rs
File metadata and controls
310 lines (280 loc) · 8.18 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
use crate::equation_of_state::EquationOfState;
use crate::errors::{EosError, EosResult};
use crate::state::{Contributions, DensityInitialization, State};
use crate::EosUnit;
use quantity::si::{SIArray1, SINumber, SIUnit};
use std::fmt;
use std::fmt::Write;
use std::sync::Arc;
mod bubble_dew;
mod phase_diagram_binary;
mod phase_diagram_pure;
mod phase_envelope;
mod stability_analysis;
mod tp_flash;
mod vle_pure;
pub use phase_diagram_binary::PhaseDiagramHetero;
pub use phase_diagram_pure::PhaseDiagram;
/// Level of detail in the iteration output.
#[derive(Copy, Clone, PartialOrd, PartialEq, Eq)]
#[cfg_attr(feature = "python", pyo3::pyclass)]
pub enum Verbosity {
/// Do not print output.
None,
/// Print information about the success of failure of the iteration.
Result,
/// Print a detailed outpur for every iteration.
Iter,
}
impl Default for Verbosity {
fn default() -> Self {
Self::None
}
}
/// Options for the various phase equilibria solvers.
///
/// If the values are [None], solver specific default
/// values are used.
#[derive(Copy, Clone, Default)]
pub struct SolverOptions {
/// Maximum number of iterations.
pub max_iter: Option<usize>,
/// Tolerance.
pub tol: Option<f64>,
/// Iteration outpput indicated by the [Verbosity] enum.
pub verbosity: Verbosity,
}
impl From<(Option<usize>, Option<f64>, Option<Verbosity>)> for SolverOptions {
fn from(options: (Option<usize>, Option<f64>, Option<Verbosity>)) -> Self {
Self {
max_iter: options.0,
tol: options.1,
verbosity: options.2.unwrap_or(Verbosity::None),
}
}
}
impl SolverOptions {
pub fn new() -> Self {
Self::default()
}
pub fn max_iter(mut self, max_iter: usize) -> Self {
self.max_iter = Some(max_iter);
self
}
pub fn tol(mut self, tol: f64) -> Self {
self.tol = Some(tol);
self
}
pub fn verbosity(mut self, verbosity: Verbosity) -> Self {
self.verbosity = verbosity;
self
}
pub fn unwrap_or(self, max_iter: usize, tol: f64) -> (usize, f64, Verbosity) {
(
self.max_iter.unwrap_or(max_iter),
self.tol.unwrap_or(tol),
self.verbosity,
)
}
}
/// A thermodynamic equilibrium state.
///
/// The struct is parametrized over the number of phases with most features
/// being implemented for the two phase vapor/liquid or liquid/liquid case.
///
/// ## Contents
///
/// + [Bubble and dew point calculations](#bubble-and-dew-point-calculations)
/// + [Heteroazeotropes](#heteroazeotropes)
/// + [Flash calculations](#flash-calculations)
/// + [Pure component phase equilibria](#pure-component-phase-equilibria)
/// + [Utility functions](#utility-functions)
#[derive(Debug)]
pub struct PhaseEquilibrium<E, const N: usize>([State<E>; N]);
impl<E, const N: usize> Clone for PhaseEquilibrium<E, N> {
fn clone(&self) -> Self {
Self(self.0.clone())
}
}
impl<E, const N: usize> fmt::Display for PhaseEquilibrium<E, N>
where
SINumber: fmt::Display,
SIArray1: fmt::Display,
E: EquationOfState,
{
fn fmt(&self, f: &mut fmt::Formatter<'_>) -> fmt::Result {
for (i, s) in self.0.iter().enumerate() {
writeln!(f, "phase {}: {}", i, s)?;
}
Ok(())
}
}
impl<E, const N: usize> PhaseEquilibrium<E, N>
where
SINumber: fmt::Display,
SIArray1: fmt::Display,
E: EquationOfState,
{
pub fn _repr_markdown_(&self) -> String {
if self.0[0].eos.components() == 1 {
let mut res = "||temperature|density|\n|-|-|-|\n".to_string();
for (i, s) in self.0.iter().enumerate() {
writeln!(
res,
"|phase {}|{:.5}|{:.5}|",
i + 1,
s.temperature,
s.density
)
.unwrap();
}
res
} else {
let mut res = "||temperature|density|molefracs|\n|-|-|-|-|\n".to_string();
for (i, s) in self.0.iter().enumerate() {
writeln!(
res,
"|phase {}|{:.5}|{:.5}|{:.5}|",
i + 1,
s.temperature,
s.density,
s.molefracs
)
.unwrap();
}
res
}
}
}
impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
pub fn vapor(&self) -> &State<E> {
&self.0[0]
}
pub fn liquid(&self) -> &State<E> {
&self.0[1]
}
}
impl<E: EquationOfState> PhaseEquilibrium<E, 3> {
pub fn vapor(&self) -> &State<E> {
&self.0[0]
}
pub fn liquid1(&self) -> &State<E> {
&self.0[1]
}
pub fn liquid2(&self) -> &State<E> {
&self.0[2]
}
}
impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
pub(super) fn from_states(state1: State<E>, state2: State<E>) -> Self {
let (vapor, liquid) = if state1.density < state2.density {
(state1, state2)
} else {
(state2, state1)
};
Self([vapor, liquid])
}
pub(super) fn new_npt(
eos: &Arc<E>,
temperature: SINumber,
pressure: SINumber,
vapor_moles: &SIArray1,
liquid_moles: &SIArray1,
) -> EosResult<Self> {
let liquid = State::new_npt(
eos,
temperature,
pressure,
liquid_moles,
DensityInitialization::Liquid,
)?;
let vapor = State::new_npt(
eos,
temperature,
pressure,
vapor_moles,
DensityInitialization::Vapor,
)?;
Ok(Self([vapor, liquid]))
}
pub(super) fn vapor_phase_fraction(&self) -> f64 {
(self.vapor().total_moles / (self.vapor().total_moles + self.liquid().total_moles))
.into_value()
.unwrap()
}
}
impl<E: EquationOfState, const N: usize> PhaseEquilibrium<E, N> {
pub(super) fn update_pressure(
mut self,
temperature: SINumber,
pressure: SINumber,
) -> EosResult<Self> {
for s in self.0.iter_mut() {
*s = State::new_npt(
&s.eos,
temperature,
pressure,
&s.moles,
DensityInitialization::InitialDensity(s.density),
)?;
}
Ok(self)
}
pub(super) fn update_moles(
&mut self,
pressure: SINumber,
moles: [&SIArray1; N],
) -> EosResult<()> {
for (i, s) in self.0.iter_mut().enumerate() {
*s = State::new_npt(
&s.eos,
s.temperature,
pressure,
moles[i],
DensityInitialization::InitialDensity(s.density),
)?;
}
Ok(())
}
pub fn update_chemical_potential(&mut self, chemical_potential: &SIArray1) -> EosResult<()> {
for s in self.0.iter_mut() {
s.update_chemical_potential(chemical_potential)?;
}
Ok(())
}
pub(super) fn total_gibbs_energy(&self) -> SINumber {
self.0
.iter()
.fold(0.0 * SIUnit::reference_energy(), |acc, s| {
acc + s.gibbs_energy(Contributions::Total)
})
}
}
const TRIVIAL_REL_DEVIATION: f64 = 1e-5;
/// # Utility functions
impl<E: EquationOfState> PhaseEquilibrium<E, 2> {
pub(super) fn check_trivial_solution(self) -> EosResult<Self> {
if Self::is_trivial_solution(self.vapor(), self.liquid()) {
Err(EosError::TrivialSolution)
} else {
Ok(self)
}
}
/// Check if the two states form a trivial solution
pub fn is_trivial_solution(state1: &State<E>, state2: &State<E>) -> bool {
let rho1 = state1
.partial_density
.to_reduced(SIUnit::reference_density())
.unwrap();
let rho2 = state2
.partial_density
.to_reduced(SIUnit::reference_density())
.unwrap();
rho1.iter()
.zip(rho2.iter())
.fold(0.0, |acc, (&rho1, &rho2)| {
(rho2 / rho1 - 1.0).abs().max(acc)
})
< TRIVIAL_REL_DEVIATION
}
}