# Search results for: Shiang-Tai Lin

AIChE Journal > 66 > 10 > n/a - n/a

Journal of Computational Chemistry > 40 > 32 > 2810 - 2818

_{0}) on geometry in the framework of DFT is investigated by monitoring dihedral angles, bond length alternations, and torsional energy barriers of 10 dimeric systems against CCSD (ADZ/ATZ) benchmarks. A strong correlation is observed between the fraction of HF exchange,...

Journal of Computational Chemistry > 39 > 28 > 2378 - 2384

The Journal of Supercritical Fluids > 2018 > 133 > P1 > 318-329

_{2}and an organic compound. The accuracy of these approaches in predicting equilibrium temperatures at given pressures (635 experimental data with T=220∼413...

Chemie Ingenieur Technik > 90 > 3 > 295 - 306

Journal of Computational Chemistry > 38 > 21 > 1844 - 1852

AIChE Journal > 63 > 7 > 3096 - 3104

_{d}) of drug molecules in single‐ and mixed‐ionic liquid (IL) solutions using the COSMO‐SAC activity coefficient model. In particular, the effect of dissociation of IL on solubility is examined. The prediction accuracy is found to be 91% in x

_{d}(root‐mean‐square deviation in ln x

_{d}is 0.65) for a total of 442 data points with solubility ranging...

AIChE Journal > 62 > 11 > 4047 - 4054

Fluid Phase Equilibria > 2016 > 413 > C > 57-64

The Journal of Chemical Thermodynamics > 2015 > 91 > C > 141-145

AIChE Journal > 61 > 7 > 2298 - 2306

Journal of Computational Chemistry > 36 > 8 > 507 - 517

Fluid Phase Equilibria > 2015 > 386 > Complete > 162-167

_{5}H

_{8}O) or 4-hydroxy-4-methyl-2-pentanone (C

_{6}H

_{12}O

_{2}, also known as diacetone alcohol) in aqueous solutions were experimentally measured in this study. The hydrate-liquid water-vapor (H-L

_{w}-V) three-phase equilibrium conditions were determined by employing...

Chemical Engineering Science > 2015 > 121 > C > 157-168

_{2}capture processes. In particular, Henry׳s law constant, an important physical quantify determining the capacity and selectivity of CO

_{2}absorption, is determined from the product of infinite dilution activity coefficient (IDAC) of a gas molecule in an IL and the fugacity of...

Fluid Phase Equilibria > 2014 > 367 > Complete > 109-116

Fluid Phase Equilibria > 2014 > 363 > Complete > 233-238

_{ow}) of ionic liquids (ILs) is an important indicator for its toxicity and environment impact. In this work, the K

_{ow}is determined from the ratio of infinite dilution activity coefficient of IL in the water-rich and octanol-rich phases. In particular, the Pitzer-Debye−Hückel (PDH) model combined with the predictive COSMO-SAC model is used...

The Journal of Supercritical Fluids > 2014 > 85 > Complete > 81-88

_{2}. The fugacity of drug in the solid phase is estimated from its melting temperature and heat of fusion, and the fugacity of the drug in its hypothetical liquid state. The fugacity of the drug is calculated from the Peng–Robinson (PR) EOS. Temperature and composition dependence of the interaction parameters a(T,x)...

The Journal of Chemical Thermodynamics > 2013 > 66 > Complete > 34-43

Fluid Phase Equilibria > 2013 > 356 > Complete > 309-320