pub enum ExternalPotential {
HardWall {
sigma_ss: f64,
},
LJ93 {
sigma_ss: f64,
epsilon_k_ss: f64,
rho_s: f64,
},
SimpleLJ93 {
sigma_ss: f64,
epsilon_k_ss: f64,
},
CustomLJ93 {
sigma_sf: Array1<f64>,
epsilon_k_sf: Array1<f64>,
},
Steele {
sigma_ss: f64,
epsilon_k_ss: f64,
rho_s: f64,
xi: Option<f64>,
},
CustomSteele {
sigma_sf: Array1<f64>,
epsilon_k_sf: Array1<f64>,
rho_s: f64,
xi: Option<f64>,
},
DoubleWell {
sigma_ss: f64,
epsilon1_k_ss: f64,
epsilon2_k_ss: f64,
rho_s: f64,
},
FreeEnergyAveraged {
coordinates: Length<Array2<f64>>,
sigma_ss: Array1<f64>,
epsilon_k_ss: Array1<f64>,
pore_center: [f64; 3],
system_size: [Length; 3],
n_grid: [usize; 2],
cutoff_radius: Option<f64>,
},
Custom(Array2<f64>),
}Expand description
A collection of external potentials.
Variants§
HardWall
Hard wall potential: $V_i^\mathrm{ext}(z)=\begin{cases}\infty&z\leq\sigma_{si}\\0&z>\sigma_{si}\end{cases},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)$
LJ93
9-3 Lennard-Jones potential: $V_i^\mathrm{ext}(z)=\frac{2\pi}{45} m_i\varepsilon_{si}\sigma_{si}^3\rho_s\left(2\left(\frac{\sigma_{si}}{z}\right)^9-15\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)$
SimpleLJ93
Simple 9-3 Lennard-Jones potential: $V_i^\mathrm{ext}(z)=\varepsilon_{si}\left(\left(\frac{\sigma_{si}}{z}\right)^9-\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)$
CustomLJ93
Custom 9-3 Lennard-Jones potential: $V_i^\mathrm{ext}(z)=\varepsilon_{si}\left(\left(\frac{\sigma_{si}}{z}\right)^9-\left(\frac{\sigma_{si}}{z}\right)^3\right)$
Steele
Steele potential: $V_i^\mathrm{ext}(z)=2\pi m_i\xi\varepsilon_{si}\sigma_{si}^2\Delta\rho_s\left(0.4\left(\frac{\sigma_{si}}{z}\right)^{10}-\left(\frac{\sigma_{si}}{z}\right)^4-\frac{\sigma_{si}^4}{3\Delta\left(z+0.61\Delta\right)^3}\right),~~~~\varepsilon_{si}=\sqrt{\varepsilon_{ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right),~~~~\Delta=3.35$
CustomSteele
Steele potential with custom combining rules: $V_i^\mathrm{ext}(z)=2\pi m_i\xi\varepsilon_{si}\sigma_{si}^2\Delta\rho_s\left(0.4\left(\frac{\sigma_{si}}{z}\right)^{10}-\left(\frac{\sigma_{si}}{z}\right)^4-\frac{\sigma_{si}^4}{3\Delta\left(z+0.61\Delta\right)^3}\right),~~~~\Delta=3.35$
DoubleWell
Double well potential: $V_i^\mathrm{ext}(z)=\mathrm{min}\left(\frac{2\pi}{45} m_i\varepsilon_{2si}\sigma_{si}^3\rho_s\left(2\left(\frac{2\sigma_{si}}{z}\right)^9-15\left(\frac{2\sigma_{si}}{z}\right)^3\right),0\right)+\frac{2\pi}{45} m_i\varepsilon_{1si}\sigma_{si}^3\rho_s\left(2\left(\frac{\sigma_{si}}{z}\right)^9-15\left(\frac{\sigma_{si}}{z}\right)^3\right),~~~~\varepsilon_{1si}=\sqrt{\varepsilon_{1ss}\varepsilon_{ii}},~~~~\varepsilon_{2si}=\sqrt{\varepsilon_{2ss}\varepsilon_{ii}},~~~~\sigma_{si}=\frac{1}{2}\left(\sigma_{ss}+\sigma_{ii}\right)$
FreeEnergyAveraged
Free-energy averaged potential:
Fields
Custom(Array2<f64>)
Custom potential
Implementations§
Source§impl ExternalPotential
impl ExternalPotential
pub fn calculate_cartesian_potential<P: HelmholtzEnergyFunctional + FluidParameters>( &self, z_grid: &Array1<f64>, fluid_parameters: &P, temperature: f64, ) -> Array2<f64>
pub fn calculate_cylindrical_potential<P: HelmholtzEnergyFunctional + FluidParameters>( &self, r_grid: &Array1<f64>, pore_size: f64, fluid_parameters: &P, temperature: f64, ) -> Array2<f64>
pub fn calculate_spherical_potential<P: HelmholtzEnergyFunctional + FluidParameters>( &self, r_grid: &Array1<f64>, pore_size: f64, fluid_parameters: &P, temperature: f64, ) -> Array2<f64>
Trait Implementations§
Source§impl Clone for ExternalPotential
impl Clone for ExternalPotential
Source§fn clone(&self) -> ExternalPotential
fn clone(&self) -> ExternalPotential
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreAuto Trait Implementations§
impl Freeze for ExternalPotential
impl RefUnwindSafe for ExternalPotential
impl Send for ExternalPotential
impl Sync for ExternalPotential
impl Unpin for ExternalPotential
impl UnwindSafe for ExternalPotential
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
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 moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
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 moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<T> PropertiesAD for T
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>
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>
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>
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>
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>
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.