Physical Property Measurements¶

Warning

This text is now out of date, but will be updated in future to reflect the latest version of the framework.

Physical property measurements are measured properties of a substance that provide some information about the physical parameters that define the interactions within the substance.

A physical property is defined by a combination of:

• A `Mixture` specifying the substance that the measurement was performed on

• A `ThermodynamicState` specifying the thermodynamic conditions under which the measurement was performed

• A `PhysicalProperty` is the physical property that was measured

• A `MeasurementMethod` specifying the kind of measurement that was performed

An example of each:

• `Mixture`: a 0.8 mole fraction mixture of ethanol and water

• `ThermodynamicState`: 298 kelvin, 1 atmosphere

• `PhysicalProperty`: mass density

• `MeasurementMethod`: vibrating tube method

Physical substances¶

We generally use the concept of a liquid or gas `Mixture`, which is a subclass of `Substance`.

A simple liquid has only one component:

```liquid = Mixture()
```

A binary mixture has two components:

```binary_mixture = Mixture()
binary_mixture.add_component('methanol') # assumed to be rest of mixture if no mole_fraction specified
```

A ternary mixture has three components:

```ternary_mixture = Mixture()
```

The infinite dilution of one solute within a solvent or mixture is also specified as a `Mixture`, where the solute has zero mole fraction:

```infinite_dilution = Mixture()
infinite_dilution.add_component('phenol', impurity=True) # infinite dilution; one copy only of the impurity
```

You can iterate over the components in a mixture:

```for component in mixture.components:
print (component.iupac_name, component.mole_fraction)
```

retrieve a component by name:

```component = mixture.components['ethanol']
```

or get the number of components in a mixture:

```ncomponents = mixture.ncomponents
```

or check if a component is an impurity:

```if component.impurity == True:
...
```

Thermodynamic states¶

A `ThermodynamicState` specifies a combination of thermodynamic parameters (e.g. temperature, pressure) at which a measurement is performed.

```from simtk import unit
thermodynamic_state = ThermodynamicState(pressure=500*unit.kilopascals, temperature=298.15*unit.kelvin)
```

We use the `simtk.unit` unit system from OpenMM for units (though we may later migrate to pint for portability).

Physical property measurements¶

A `MeasuredPhysicalProperty` is a combination of `Substance`, `ThermodynamicState`, and a unit-bearing measured property `value` and `uncertainty`:

```# Define mixture
mixture = Mixture()

# Define thermodynamic state
thermodynamic_state = ThermodynamicState(pressure=500*unit.kilopascals, temperature=298.15*unit.kelvin)

# Define measurement
measurement = ExcessMolarEnthalpy(substance, thermodynamic_state, value=83.3863244*unit.kilojoules_per_mole,
uncertainty=0.1220794866*unit.kilojoules_per_mole)
```

The various properties are all subclasses of `MeasuredPhysicalProperty` and generally follow the `<ePropName/>` ThermoML tag names.

Some examples of `MeasuredPhysicalProperty`:

• `MassDensity` - mass density

• `ExcessMolarEnthalpy` - excess partial apparent molar enthalpy

• `HeatCapacity` - molar heat capacity at constant pressure

A roadmap of physical properties to be implemented) is available.

Please raise an issue if your physical property of interest is not listed!

Each `MeasuredPhysicalProperty` has several properties:

• `.substance` - the `Mixture` for which the measurement was made

• `.thermodynamic_state` - the `ThermodynamicState` at which the measurement was made

• `.measurement_method` - the `MeasurementMethod` used to measure the physical property

• `.value` - the unit-bearing measurement value

• `.uncertainty` - the standard uncertainty of the measurement

• `.reference` - the literature reference (if available) for the measurement

• `.DOI` - the literature reference DOI (if available) for the measurement

The value, uncertainty, reference, and DOI do not necessarily need to be defined for a dataset in order for property calculations to be performed.