diff --git a/diffusivityModel/Interaction/InteractionI.H b/diffusivityModel/Interaction/InteractionI.H index 97cc6fb..3726675 100644 --- a/diffusivityModel/Interaction/InteractionI.H +++ b/diffusivityModel/Interaction/InteractionI.H @@ -53,7 +53,7 @@ inline Foam::scalar Foam::Interaction::D(const scalar mij, const scalar p, const inline Foam::scalar Foam::Interaction::mu(const scalar mk, const scalar T, const scalar OmegaD) { - return (5.0/16.0) * sqrt(Foam::Particle::pi*mk*Foam::Particle::k*T) / OmegaD; + return (5.0/16.0) * sqrt(Foam::Particle::pi*mk*Foam::Particle::k*T/Foam::Particle::NA) / OmegaD; } // * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // diff --git a/diffusivityModel/Particle/Particle.C b/diffusivityModel/Particle/Particle.C index 5362536..be1ece6 100644 --- a/diffusivityModel/Particle/Particle.C +++ b/diffusivityModel/Particle/Particle.C @@ -49,8 +49,8 @@ const Foam::scalar Foam::Particle::k = constant::physicoChemical::k.value(); //- 1 Angstom in meter const Foam::scalar Foam::Particle::Angstrom = 1e-10; -//- 1 Debye in [ Coulomb x meter ] -const Foam::scalar Foam::Particle::Debye = 1.0 / 2.99792458e29; +//- 1 Debye in [ sqrt( J x meter ^ 3 ) ] +const Foam::scalar Foam::Particle::Debye = 1e-18 * Foam::pow(1./100., 5./2) * Foam::pow(1./1000., 1./2.); //- Circumference / Diameter const Foam::scalar Foam::Particle::pi = constant::mathematical::pi; diff --git a/diffusivityModel/Stockmayer/Stockmayer.C b/diffusivityModel/Stockmayer/Stockmayer.C index 93b5838..d2ba155 100644 --- a/diffusivityModel/Stockmayer/Stockmayer.C +++ b/diffusivityModel/Stockmayer/Stockmayer.C @@ -68,15 +68,17 @@ Foam::Stockmayer::Stockmayer(const Neutral& a, const Neutral& b) Wij_(1.0/(1.0/a_.W() + 1.0/b_.W())), deltaij_(a_.dipoleMoment()*b_.dipoleMoment()/2.0/(eij_*a_.k)/pow3(sigmaij_)) { - if (b_.dipoleMoment() > 0.0 && deltaij_ > 0.0) + if (b_.dipoleMoment() > 0.0 && deltaij_ == 0.0) { - scalar alphaStar = a_.alpha() / a_.diameter() / a_.diameter() / a_.diameter(); - scalar muStar = b_.dipoleMoment() / Foam::sqrt(b_.wellDepth()*b_.diameter()*b_.diameter()*b_.diameter()); + const scalar alphaStar = a_.alpha() / pow3(a_.diameter()/a.Angstrom); - scalar ksi = 1.0 + alphaStar * muStar * Foam::sqrt(b_.wellDepth()/a_.wellDepth()); + const scalar muStar = b_.dipoleMoment() / Foam::sqrt(b_.wellDepth()*b_.k*pow3(b_.diameter())); + + const scalar ksi = 1.0 + alphaStar * muStar * Foam::sqrt(b_.wellDepth()/a_.wellDepth()) / 4.0; + + eij_ *= sqr(ksi); - eij_ *= ksi * ksi; sigmaij_ *= Foam::pow(ksi, -1.0/6.0); } } diff --git a/diffusivityModel/Stockmayer/StockmayerI.H b/diffusivityModel/Stockmayer/StockmayerI.H index 8f3f5c3..d40b93f 100644 --- a/diffusivityModel/Stockmayer/StockmayerI.H +++ b/diffusivityModel/Stockmayer/StockmayerI.H @@ -40,14 +40,14 @@ License inline Foam::scalar Foam::Stockmayer::Omega11(const scalar Tstar) { constexpr scalar a[6] = { 1.0548, 0.15504, 0.55909, 2.1705, 0.093193, 1.5 }; - return a[0] * power(Tstar, -a[1]) + power(Tstar + a[2], -a[3]); + return (a[0] * power(Tstar, -a[1]) + power(Tstar + a[2], -a[3]))*f11(Tstar); } inline Foam::scalar Foam::Stockmayer::Omega22(const scalar Tstar) { constexpr scalar b[6] = { 1.0413, 0.11930, 0.43628, 1.6041, 0.095661, 2.0 }; - return b[0] * power(Tstar, -b[1]) + power(Tstar + b[2], -b[3]); + return (b[0] * power(Tstar, -b[1]) + power(Tstar + b[2], -b[3]))*f22(Tstar); } diff --git a/diffusivityModel/diffusivityModel/diffusivityModel.C b/diffusivityModel/diffusivityModel/diffusivityModel.C index 658afde..43f45c3 100644 --- a/diffusivityModel/diffusivityModel/diffusivityModel.C +++ b/diffusivityModel/diffusivityModel/diffusivityModel.C @@ -139,7 +139,7 @@ Foam::scalar Foam::diffusivityModel::mixAvgMu(const UList& muI, const UL const scalar muj = muI[j]; const scalar muk = muI[k]; - Phi(k,j) = a * sqrt(1. + Wk/Wj) * sqr(1. + sqrt(muk/muj)*pow(Wj/Wk, 1./4.)); + Phi(k,j) = a * sqr(1. + sqrt(muk/muj)*pow(Wj/Wk, 1./4.)) / sqrt(1. + Wk/Wj); } }