From a7765ee0d980ef7d6f1b3b5ac04923f7fdc1e411 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Tue, 25 Mar 2025 16:05:29 +0100
Subject: [PATCH] Add models for specific enthalpy
---
src/pymatlib/core/models.py | 44 +++++++++++++++++++++++++++-----
src/pymatlib/core/yaml_parser.py | 19 ++++++++++++++
2 files changed, 56 insertions(+), 7 deletions(-)
diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 5a3701a..afdbb02 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -75,15 +75,17 @@ def _prepare_material_expressions(*properties):
"""Prepare expressions and collect assignments from material properties."""
sub_assignments = []
expressions = []
-
for prop in properties:
if isinstance(prop, MaterialProperty):
sub_assignments.extend(prop.assignments)
expressions.append(prop.expr)
else:
expressions.append(sympy_wrapper(prop))
-
- return expressions, sub_assignments
+ # If there's only one expression, return it directly instead of in a list
+ if len(expressions) == 1:
+ return expressions[0], sub_assignments
+ else:
+ return expressions, sub_assignments
def density_by_thermal_expansion(
@@ -119,10 +121,12 @@ def density_by_thermal_expansion(
# raise ValueError(f"Thermal expansion coefficient must be between -3e-5 and 0.001, got {thermal_expansion_coefficient}")
try:
- tec_expr = thermal_expansion_coefficient.expr if isinstance(thermal_expansion_coefficient, MaterialProperty) else sympy_wrapper(thermal_expansion_coefficient)
- sub_assignments = thermal_expansion_coefficient.assignments if isinstance(thermal_expansion_coefficient, MaterialProperty) else []
- density = density_base * (1 + tec_expr * (temperature - temperature_base)) ** (-3)
- return MaterialProperty(density, sub_assignments)
+ tec_expr, sub_assignments \
+ = _prepare_material_expressions(thermal_expansion_coefficient)
+ # tec_expr = thermal_expansion_coefficient.expr if isinstance(thermal_expansion_coefficient, MaterialProperty) else sympy_wrapper(thermal_expansion_coefficient)
+ # sub_assignments = thermal_expansion_coefficient.assignments if isinstance(thermal_expansion_coefficient, MaterialProperty) else []
+ density_expr = density_base * (1 + tec_expr * (temperature - temperature_base)) ** (-3)
+ return MaterialProperty(density_expr, sub_assignments)
except ZeroDivisionError:
raise ValueError("Division by zero encountered in density calculation")
@@ -157,6 +161,32 @@ def thermal_diffusivity_by_heat_conductivity(
raise ValueError("Division by zero encountered in thermal diffusivity calculation")
+# TODO: Add models for specific_enthalpy (h)
+def specific_enthalpy_sensible(
+ temperature: Union[float, sp.Symbol],
+ heat_capacity: Union[float, MaterialProperty]) \
+ -> MaterialProperty:
+
+ heat_capacity_expr, sub_assignments \
+ = _prepare_material_expressions(heat_capacity)
+
+ specific_enthalpy_expr = temperature * heat_capacity_expr
+ return MaterialProperty(specific_enthalpy_expr, sub_assignments)
+
+
+def specific_enthalpy_with_latent_heat(
+ temperature: Union[float, sp.Symbol],
+ heat_capacity: Union[float, MaterialProperty],
+ latent_heat: Union[float, MaterialProperty]) \
+ -> MaterialProperty:
+
+ (heat_capacity_expr, latent_heat_expr), sub_assignments \
+ = _prepare_material_expressions(heat_capacity, latent_heat)
+
+ specific_enthalpy_expr = temperature * heat_capacity_expr + latent_heat_expr
+ return MaterialProperty(specific_enthalpy_expr, sub_assignments)
+
+
def energy_density(
density: Union[float, MaterialProperty],
specific_enthalpy: Union[float, MaterialProperty]) \
diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index f8974d5..f137b3c 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -14,6 +14,10 @@ from ruamel.yaml import YAML, constructor, scanner
from difflib import get_close_matches
from enum import Enum, auto
+from pymatlib.core.models import specific_enthalpy_sensible
+
+from pymatlib.core.models import specific_enthalpy_with_latent_heat
+
class PropertyType(Enum):
CONSTANT = auto()
@@ -1023,6 +1027,17 @@ class MaterialConfigParser:
alloy.heat_capacity
)
},
+ 'specific_enthalpy': {
+ 'default': lambda: specific_enthalpy_sensible(
+ T,
+ alloy.heat_capacity
+ ),
+ 'latent_heat_based': lambda: specific_enthalpy_with_latent_heat(
+ T,
+ alloy.heat_capacity,
+ alloy.latent_heat_of_fusion
+ )
+ },
'energy_density': {
'default': lambda: energy_density(
alloy.density,
@@ -1046,6 +1061,10 @@ class MaterialConfigParser:
'thermal_diffusivity': {
'default': ['heat_conductivity', 'density', 'heat_capacity'],
},
+ 'specific_enthalpy': {
+ 'default': ['heat_capacity'],
+ 'latent_heat_based': ['heat_capacity', 'latent_heat_of_fusion'],
+ },
'energy_density': {
'default': ['density', 'specific_enthalpy'],
# 'enthalpy_based': ['density', 'specific_enthalpy', 'latent_heat_of_fusion'],
--
GitLab