Struct polymers::physics::single_chain::ufjc::lennard_jones::thermodynamics::isotensional::LENNARDJONESFJC

pub struct LENNARDJONESFJC {
    pub hinge_mass: f64,
    pub link_length: f64,
    pub number_of_links: u8,
    pub link_stiffness: f64,
    pub asymptotic: LENNARDJONESFJC,
    pub legendre: LENNARDJONESFJC,
}

The structure of the Lennard-Jones-FJC model thermodynamics in the isotensional ensemble.

Fields

hinge_mass: f64

The mass of each hinge in the chain in units of kg/mol.

link_length: f64

The length of each link in the chain in units of nm.

number_of_links: u8

The number of links in the chain.

link_stiffness: f64

The stiffness of each link in the chain in units of J/(mol⋅nm^2).

asymptotic: LENNARDJONESFJC

The thermodynamic functions of the model in the isotensional ensemble approximated using an asymptotic approach.

legendre: LENNARDJONESFJC

The thermodynamic functions of the model in the isotensional ensemble approximated using a Legendre transformation.

Implementations

impl LENNARDJONESFJC

The implemented functionality of the Lennard-Jones-FJC model thermodynamics in the isotensional ensemble.

pub fn init( number_of_links: u8, link_length: f64, hinge_mass: f64, link_stiffness: f64, ) -> Self

Initializes and returns an instance of the Lennard-Jones-FJC model thermodynamics in the isotensional ensemble.

pub fn end_to_end_length(&self, force: &f64, temperature: &f64) -> f64

The expected end-to-end length as a function of the applied force and temperature.

pub fn end_to_end_length_per_link(&self, force: &f64, temperature: &f64) -> f64

The expected end-to-end length per link as a function of the applied force and temperature.

pub fn nondimensional_end_to_end_length( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The expected nondimensional end-to-end length as a function of the applied nondimensional force.

pub fn nondimensional_end_to_end_length_per_link( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The expected nondimensional end-to-end length per link as a function of the applied nondimensional force.

pub fn gibbs_free_energy(&self, force: &f64, temperature: &f64) -> f64

The Gibbs free energy as a function of the applied force and temperature.

pub fn gibbs_free_energy_per_link(&self, force: &f64, temperature: &f64) -> f64

The Gibbs free energy per link as a function of the applied force and temperature.

pub fn relative_gibbs_free_energy(&self, force: &f64, temperature: &f64) -> f64

The relative Gibbs free energy as a function of the applied force and temperature.

pub fn relative_gibbs_free_energy_per_link( &self, force: &f64, temperature: &f64, ) -> f64

The relative Gibbs free energy per link as a function of the applied force and temperature.

pub fn nondimensional_gibbs_free_energy( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The nondimensional Gibbs free energy as a function of the applied nondimensional force and temperature.

pub fn nondimensional_gibbs_free_energy_per_link( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The nondimensional Gibbs free energy per link as a function of the applied nondimensional force and temperature.

pub fn nondimensional_relative_gibbs_free_energy( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The nondimensional relative Gibbs free energy as a function of the applied nondimensional force.

pub fn nondimensional_relative_gibbs_free_energy_per_link( &self, nondimensional_force: &f64, temperature: &f64, ) -> f64

The nondimensional relative Gibbs free energy per link as a function of the applied nondimensional force.