diff --git a/include/cantera/transport/TransportParams.h b/include/cantera/transport/TransportParams.h index 6f0553ee2..2e1288317 100644 --- a/include/cantera/transport/TransportParams.h +++ b/include/cantera/transport/TransportParams.h @@ -218,11 +218,11 @@ public: //! The effective dipole moment for (i,j) collisions /*! - * tr.dipoleMoment has units of Debye's. A Debye is 10-18 cm3/2 erg1/2 + * dipoleMoment has units of Debye. A Debye is 3.335e-30 C-m * - * tr.dipole(i,i) = 1.e-25 * SqrtTen * trdat.dipoleMoment; + * tr.dipole(i,i) = 1.e-21 / lightSpeed * dipoleMoment; * tr.dipole(i,j) = sqrt(tr.dipole(i,i)*tr.dipole(j,j)); - * Units are in Debye (note, no kmol -> this is a per molecule amount) + * (note, no kmol -> this is a per molecule amount) * * Length nsp * nsp. This is a symmetric matrix. */ @@ -231,7 +231,7 @@ public: //! Matrix containing the reduced dipole moment of the interaction between two species /*! * This is the reduced dipole moment of the interaction between two species - * 0.5 * tr.dipole(i,j)*tr.dipole(i,j) (epsilon(i,j) * d * d * d); + * 0.5 * tr.dipole(i,j)^2 / (4 * Pi * epsilon_0 * epsilon(i,j) * d^3); * * Length nsp * nsp .This is a symmetric matrix */ diff --git a/src/transport/TransportFactory.cpp b/src/transport/TransportFactory.cpp index 0164e1529..083ec853d 100644 --- a/src/transport/TransportFactory.cpp +++ b/src/transport/TransportFactory.cpp @@ -147,7 +147,7 @@ void TransportFactory::makePolarCorrections(size_t i, size_t j, d3np = pow(tr.sigma[knp],3); d3p = pow(tr.sigma[kp],3); alpha_star = tr.alpha[knp]/d3np; - mu_p_star = tr.dipole(kp,kp)/sqrt(d3p * tr.eps[kp]); + mu_p_star = tr.dipole(kp,kp)/sqrt(4 * Pi * epsilon_0 * d3p * tr.eps[kp]); xi = 1.0 + 0.25 * alpha_star * mu_p_star * mu_p_star * sqrt(tr.eps[kp]/tr.eps[knp]); f_sigma = pow(xi, -1.0/6.0); @@ -466,7 +466,7 @@ void TransportFactory::setupMM(const std::vector &transport_dat // reduced dipole moment delta* (nondimensional) doublereal d = diam(i,j); tr.delta(i,j) = 0.5 * tr.dipole(i,j)*tr.dipole(i,j) - / (epsilon(i,j) * d * d * d); + / (4 * Pi * epsilon_0 * epsilon(i,j) * d * d * d); makePolarCorrections(i, j, tr, f_eps, f_sigma); tr.diam(i,j) *= f_sigma; @@ -760,10 +760,10 @@ void TransportFactory::getTransportData(const ThermoPhase& thermo, const std::ve } // Dipole moment of the molecule. - // Given in Debye (a debye is 10-18 cm3/2 erg1/2) + // Given in Debye (a Debye is 1e-18 statC-m or 3.3356e-30 C-m) double dipole = ctml::getFloat(node, "dipoleMoment"); if (dipole >= 0.0) { - tr.dipole(j,j) = 1.e-25 * SqrtTen * dipole; + tr.dipole(j,j) = 1e-21 / lightSpeed * dipole; tr.polar[j] = (dipole > 0.0); } else { throw TransportDBError(i, "negative dipole moment");