Calculates the tracer diffusivity of a given solute in a mixture of 2 solvents. If used please cite: B. Zêzere, I. Portugal, J.R.B. Gomes, C.M. Silva, Multicomponent diffusivities in supercritical and liquid ternary systems, The Journal of Supercritical Fluids, (2022) doi: https://doi.org/10.1016/j.supflu.2023.105881
Requiered data to use:
T- Absolute temperature in K in column format.Density- Density of the solvent in g/cucm in column format.x2- Molar fraction of the componente 2 (solvent 2) in column format.M- Molecular mass of the compounds by the following order solute, solvent 1, solvent 2 in vector or column format.dLJ- Molecular LJ diameter of the compounds in angstrom by the following order solute, solvent 1, solvent 2 in vector or column format.eLJ- Molecular LJ energy of the compounds in K by the following order solute, solvent 1, solvent 2 in vector or column format.AD- (optional) adjustable parameter of the model, if unknown it is set to 1.
Copy paste on Matlab to run, tested in Matlab 2021b
T = 308; %K
Density = 0.83949; % g/cum
x2 = 0.05; % mol/mol fraction of solvent 2
% sequence is solute; solvent_1; solvent_2
M = [122.124; 44.01; 32.042]; % g/mol
dLJ = [5.65763; 3.26192; 3.79957]; % angstrom
eLJ = [582.05; 500.71; 685.96]; % K;
[D12calc_Multi_LSM] = Muli_LSM(T, Density, x2, M, dLJ, eLJ) % sqrtcm/sT = [308; 318; 328]; %K
Density = [0.83949; 0.78356; 0.72005]; % g/cum
x2 = [0.05; 0.05; 0.05]; % mol/mol fraction of solvent 2
M = [122.12; 44.01; 32.042]; % g/mol
%Function used when some of the LJ constants are unknown
[dlj_solute, elj_solute] = Lennard_Jones(752.00, 45.60, 341); %Tc in K; Pc in bar; Vc in cm3 mol-1
% sequence is solute; solvent_1; solvent_2
dLJ = [dlj_solute; 3.26192; 3.79957]; % angstrom
eLJ = [elj_solute; 500.71; 685.96]; % K
AD = 0.8674;
[D12calc_Multi_LSM_AD] = Muli_LSM(T, Density, x2, M, dLJ, eLJ, AD) % sqrtcm/s