diff --git a/doc/source/models/PCSAFT.ipynb b/doc/source/models/PCSAFT.ipynb index fa4a4099bfa4595e7117e81af63845350dabe4d3..17122e9bba104a6649857cecfa96e66055d08753 100644 --- a/doc/source/models/PCSAFT.ipynb +++ b/doc/source/models/PCSAFT.ipynb @@ -14,7 +14,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 1, "id": "7bbd7129", "metadata": {}, "outputs": [], @@ -47,7 +47,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 2, "id": "d4e47e54", "metadata": {}, "outputs": [ @@ -59,7 +59,7 @@ " array([3.7039, 3.5206, 3.6184]))" ] }, - "execution_count": 6, + "execution_count": 2, "metadata": {}, "output_type": "execute_result" } @@ -68,6 +68,39 @@ "model.get_m(), model.get_epsilon_over_k_K(), model.get_sigma_Angstrom()" ] }, + { + "cell_type": "markdown", + "id": "5cbb382d", + "metadata": {}, + "source": [ + "## Adjusting k_ij\n", + "\n", + "Fine-tuned values of $k_{ij}$ can be provided when instantiating the model, for Peng-Robinson and SRK. A complete matrix of all the $k_{ij}$ values must be provided. This allows for asymmetric mixing models in which $k_{ij}\\neq k_{ji}$." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "a32c41b5", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "<teqp.teqp.PCSAFTEOS at 0x19478910bf0>" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "k_01 = 0.01; k_10 = k_01\n", + "kmat = [[0,k_01,0],[k_01,0,0],[0,0,0]]\n", + "teqp.PCSAFTEOS(coeffs, kmat)" + ] + }, { "cell_type": "markdown", "id": "ca52e844",