SurfaceTensionDiagram

feos_dft::interface

Struct SurfaceTensionDiagram

pub struct SurfaceTensionDiagram<F: HelmholtzEnergyFunctional> {
    pub profiles: Vec<PlanarInterface<F>>,
}

Expand description

Container structure for the efficient calculation of surface tension diagrams.

Fields§

§profiles: Vec<PlanarInterface<F>>

Implementations§

impl<F: HelmholtzEnergyFunctional> SurfaceTensionDiagram<F>

pub fn new( dia: &[PhaseEquilibrium<F, 2>], init_densities: Option<bool>, n_grid: Option<usize>, l_grid: Option<Length>, critical_temperature: Option<Temperature>, fix_equimolar_surface: Option<bool>, solver: Option<&DFTSolver>, ) -> Self

pub fn vapor(&self) -> StateVec<'_, F>

pub fn liquid(&self) -> StateVec<'_, F>

pub fn surface_tension(&mut self) -> SurfaceTension<Array1<f64>>

pub fn relative_adsorption(&self) -> Vec<Moles<Array2<f64>>> ⓘ

pub fn interfacial_enrichment(&self) -> Vec<Array1<f64>> ⓘ

pub fn interfacial_thickness(&self) -> Length<Array1<f64>>

Auto Trait Implementations§

impl<F> Freeze for SurfaceTensionDiagram<F>

impl<F> !RefUnwindSafe for SurfaceTensionDiagram<F>

impl<F> Send for SurfaceTensionDiagram<F>
where F: Send,

impl<F> Sync for SurfaceTensionDiagram<F>
where F: Sync,

impl<F> Unpin for SurfaceTensionDiagram<F>
where F: Unpin,

impl<F> !UnwindSafe for SurfaceTensionDiagram<F>

Blanket Implementations§

impl<T> Any for T
where T: 'static + ?Sized,

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

impl<T> Borrow<T> for T
where T: ?Sized,

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

impl<T> BorrowMut<T> for T
where T: ?Sized,

fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

impl<T, U> Into<U> for T
where U: From<T>,

fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

impl<T> IntoEither for T

fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

impl<T> Pointable for T

const ALIGN: usize

The alignment of pointer.

type Init = T

The type for initializers.

unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more

unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more

unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more

unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more

impl<T> PropertiesAD for T

fn vapor_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

fn equilibrium_liquid_density<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, ) -> Result<(Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, Quantity<DualVec<f64, f64, Const<P>>, <TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, ATerm>>>>>>> as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>), FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

fn liquid_density<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, ATerm>>>>>>> as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<1>, DualVec<f64, f64, Const<P>>>,

fn bubble_point_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Option<Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>>, liquid_molefracs: Matrix<f64, Const<2>, Const<1>, ArrayStorage<f64, 2, 1>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<2>, DualVec<f64, f64, Const<P>>>,

fn dew_point_pressure<const P: usize>( &self, temperature: Quantity<f64, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, ATerm>>>>>>>>, pressure: Option<Quantity<f64, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>>, vapor_molefracs: Matrix<f64, Const<2>, Const<1>, ArrayStorage<f64, 2, 1>>, ) -> Result<Quantity<DualVec<f64, f64, Const<P>>, <<<TArr<Z0, TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output as Sub<<<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>> as Add>::Output as Add<TArr<Z0, TArr<PInt<UInt<UTerm, B1>>, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, TArr<Z0, ATerm>>>>>>>>>::Output>>::Output>, FeosError>
where Self: Residual<Const<2>, DualVec<f64, f64, Const<P>>>,

impl<T> Same for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

impl<T, U> TryFrom<U> for T
where U: Into<T>,

type Error = Infallible

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.