Search results for: Shiang-Tai Lin

Items from 1 to 20 out of 72 results

article

Science‐guided data analytics for selecting ionic liquid solvents for aromatic extraction

Adam McNeeley, Chang‐Che Tsai, Shiang‐Tai Lin, Y. A. Liu

Ionic liquids (ILs) are promising solvents for the aromatic extraction process. An attractive characteristic is the existence of hundreds of ILs that exhibit different properties. To identify key properties of IL solvents for an energy‐optimum aromatic extraction, we use process simulation to generate the process datasets for multivariate data analytics with partial least squares, and use science‐guided...

article

Improved vapor pressure prediction from PR + COSMOSAC EOS using normal boiling temperature

Chang‐Che Tsai, Shiang‐Tai Lin

AIChE Journal > 69 > 3 > n/a - n/a

We evaluate the predictive power of the PR + COSMOSAC Equation of State (EOS) for vapor pressure using a large dataset of 19,081 compounds. The PR + COSMOSAC EOS uses results of quantum mechanical solvation calculations to determine the energy and molecular volume parameters in the Peng‐Robinson EOS and thus does not require experimental critical temperature (T_c), pressure (P_c), and acentric factor...

article

Evaluation of thermophysical data, COSMO‐SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]

Chang‐Che Tsai, Adam McNeeley, Shiang‐Tai Lin, Y. A. Liu

AIChE Journal > 69 > 2 > n/a - n/a

Ionic liquids (ILs) are promising alternatives to conventional solvents for selective separation of aromatics from hydrocarbon mixtures, and their implementations depend on economic feasibility demonstrated by process simulation. Prior process modeling studies typically assume simplified hydrocarbon feeds or use the COSMO‐SAC predictive model. Our goal is to evaluate how feed simplifications and COSMO‐SAC...

article

Development of energy‐optimum aromatic extraction processes using ionic liquid [EMIM][NTf2]

Adam McNeeley, Chang‐Che Tsai, Shiang‐Tai Lin, Y. A. Liu

AIChE Journal > 69 > 2 > n/a - n/a

There is industrial incentive to extract aromatics from ethylene cracker feeds, but the conventional sulfolane solvent was found not economical by Meindersma and coworkers. Ionic liquids (ILs) have long been considered alternative aromatic extraction solvents. This work develops energy‐optimum aromatic extraction processes for an ethylene cracker feed using IL solvents. We avoid pitfalls of using...

article

Integration of modern computational chemistry and ASPEN PLUS for chemical process design

Chang‐Che Tsai, Shiang‐Tai Lin

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

Thermodynamic properties and fluid phase equilibria are crucial for the design and development of a chemical process. However, such data may not always be available, particularly for fine or specialty chemicals. In this work, we evaluate the reliability of using modern computational chemistry combined with recently developed predictive thermodynamic models to provide all the thermodynamic properties...

article

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Talapunur Vikramaditya, Shiang‐Tai Lin

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

Prediction of accurate geometries is a prerequisite for accurate prediction of molecular properties. Impact of Hartree Fock (HF) exchange (a₀) 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,...

article

Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Talapunur Vikramaditya, Jeng‐Da Chai, Shiang‐Tai Lin

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

Non‐empirically tuning the range‐separation parameter (ω) of long‐range corrected (LC) hybrid functionals in improving the accuracy of vertical ionization potentials (IPs), vertical electron affinities (EAs), and fundamental gaps (FGs) is investigated. Use of default ω values gives the best overall property predictions employing the Δ self‐consistent field (ΔSCF) approach, if sufficiently large basis...

article

Prediction of solid-liquid-gas equilibrium for binary mixtures of carbon dioxide + organic compounds from approaches based on the COSMO-SAC model

Chong-Yi Chen, Li-Hsin Wang, Chieh-Ming Hsieh, Shiang-Tai Lin

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

Six predictive approaches based on the Peng-Robinson (PR) equation of state (EOS), conductor-like screening model segment activity coefficient (COSMO-SAC), and mixing rules were applied to model solid-liquid-gas equilibrium for 21 binary mixtures of CO₂ and an organic compound. The accuracy of these approaches in predicting equilibrium temperatures at given pressures (635 experimental data with T=220∼413...

article

SkaSim – Skalierbare HPC‐Software für molekulare Simulationen in der chemischen Industrie

Jadran Vrabec, Martin Bernreuther, Hans‐Joachim Bungartz, Wei‐Lin Chen, more

Chemie Ingenieur Technik > 90 > 3 > 295 - 306

Der vorliegende Übersichtsartikel berichtet über Fortschritte in der molekularen Modellierung und Simulation mittels massiv‐paralleler Hoch‐ und Höchstleistungsrechner (HPC). Im SkaSim‐Projekt arbeiteten dazu Partner aus der HPC‐Community mit Anwendern aus Wissenschaft und Industrie zusammen. Ziel dabei war es mittels HPC‐Methoden die Vorhersage von thermodynamischen Stoffdaten in Bezug auf Effizienz,...

article

Assessing the role of Hartree‐Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

Talapunur Vikramaditya, Shiang‐Tai Lin

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

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and...

article

Prediction and screening of solubility of pharmaceuticals in single‐ and mixed‐ionic liquids using COSMO‐SAC model

Bong‐Seop Lee, Shiang‐Tai Lin

AIChE Journal > 63 > 7 > 3096 - 3104

In this work, we investigated the prediction of solubility (x_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...

article

A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations

Li Yang, Chih‐Wei Chang, Shiang‐Tai Lin

AIChE Journal > 62 > 11 > 4047 - 4054

The conformational distribution of flexible molecules may have a significant influence on its physical properties and phase behaviors. While atomistic molecular simulations naturally include conformational changes, they are often computationally expensive and require separate simulations for each state condition. Conversely, an equation of state (EOS) provides a rapid description for a variety of...

article

Chain length effect of ionic liquid 1-alkyl-3-methylimidazolium chloride on the phase equilibrium of methane hydrate

Che-Kang Chu, Shiang-Tai Lin, Yan-Ping Chen, Po-Chun Chen, more

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

A high pressure differential scanning calorimeter was used to determine the dissociation temperature of methane hydrate in the presence of ionic liquid 1-alkyl-3-methylimidazolium chloride under a constant pressure ranging from 5 to 35 MPa. A homologous series of 1-alkyl-3-methylimidazolium chloride with different alkyl chain lengths: 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium...

article

Inhibition effect of 1-ethyl-3-methylimidazolium chloride on methane hydrate equilibrium

Che-Kang Chu, Po-Chun Chen, Yan-Ping Chen, Shiang-Tai Lin, more

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

The dissociation conditions of methane hydrate in the presence of 0.1, 0.2, 0.3 and 0.4 mass fraction of 1-ethyl-3-methylimidazolium chloride (abbreviated by EMIM-Cl hereafter) were experimentally determined. A high pressure micro-differential scanning calorimeter equipped with a motorized pump was applied to measure the dissociation temperature of the (hydrate+liquid water+vapor) three-phase equilibrium...

article

Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation

Li Yang, Shiang‐Tai Lin

AIChE Journal > 61 > 7 > 2298 - 2306

We show that the solvation free energy and vapor pressure, important thermodynamic properties of pure substances in liquid or solid states, can be obtained from short, about 20 ps, molecular dynamics simulations. The method combines the determination of free energy of a chemical in vacuum using the normal‐mode analysis (NMA, energy minimization), and in the condensed phase using the two‐phase thermodynamic...

article

Internal coordinate density of state from molecular dynamics simulation

Pin‐Kuang Lai, Shiang‐Tai Lin

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

The vibrational density of states (DoS), calculated from the Fourier transform of the velocity autocorrelation function, provides profound information regarding the structure and dynamic behavior of a system. However, it is often difficult to identify the exact vibrational mode associated with a specific frequency if the DoS is determined based on velocities in Cartesian coordinates. Here, the DoS...

article

Measurements for the equilibrium conditions of methane hydrate in the presence of cyclopentanone or 4-hydroxy-4-methyl-2-pentanone additives

Yu-Wan Juan, Muoi Tang, Li-Jen Chen, Shiang-Tai Lin, more

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

The equilibrium conditions of methane hydrate in the presence of additives of cyclopentanone (C 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...

article

Screening of ionic liquids for CO2 capture using the COSMO-SAC model

Bong-Seop Lee, Shiang-Tai Lin

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

In this work, we develop a simple method that can be used to screen for the ionic liquid (IL) candidates for use in various CO₂ capture processes. In particular, Henry׳s law constant, an important physical quantify determining the capacity and selectivity of CO₂ absorption, is determined from the product of infinite dilution activity coefficient (IDAC) of a gas molecule in an IL and the fugacity of...

article

Corrigendum to: Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior [Fluid Phase Equilib. 367 (2014) 109–116]

Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec

Fluid Phase Equilibria > 2014 > 384 > Complete > 14-15

article

Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior

Chieh-Ming Hsieh, Shiang-Tai Lin, Jadran Vrabec

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

A term to consider the contribution of the dispersive interactions to the non-ideality of mixtures is introduced into the COSMO-SAC model on the basis of molecular simulation data from classical model force fields. This dispersion term is a one-constant Margules equation, where the constant is determined from the molecular dispersion parameter of the components. Furthermore, an atomic contribution...

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SOLVATION FREE ENERGY (8)
COSMO‐SAC (5)
IONIC LIQUID (5)
GAS HYDRATE (4)
INFINITE DILUTION ACTIVITY COEFFICIENT (4)
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ENVIRONMENT (2)
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HYDRATE INHIBITOR (2)
IONIZATION POTENTIAL (2)
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METHANE HYDRATE (2)
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NOVEL SEPARATIONS (2)
OCTANOL–WATER PARTITION COEFFICIENT (2)
OSMOTIC COEFFICIENT (2)
PHASE EQUILIBRIUM (2)
VAN DER WAALS–PLATTEEUW MODEL (2)
VAPOR PRESSURE (2)
WONG–SANDLER MIXING RULE (2)
(LIQUID+LIQUID) EQUILIBRIA (1)
2,5-DIHYDROFURAN (1)
3,4-DIHYDRO-2H-PYRAN (1)
4-HYDROXY-4-METHYL-2-PENTANONE (1)
AROMATIC EXTRACTION PROCESS SIMULATION (1)
ASSOCIATING FLUIDS (1)
CAGE OCCUPANCY (1)
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CCSD(T) (1)
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COSMO (1)
COSMO-SAC MODEL (1)
CRITICAL PHENOMENA (1)
CRITICAL POINT (1)
CYCLOPENTANONE (1)
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HENRY'S LAW CONSTANT (1)
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HF EXCHANGE (1)
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LIQUID ACTIVITY COEFFICIENT MODEL (1)
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Fluid Phase Equilibria (18)
AIChE Journal (9)
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Industrial & Engineering Chemistry Research (8)
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Journal of Computational Chemistry (4)
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Asia‐Pacific Journal of Chemical Engineering (2)
Macromolecules (2)
The Journal of Supercritical Fluids (2)
Chemie Ingenieur Technik (1)
Chemistry of Materials (1)
Journal of Chemical Theory and Computation (1)
Journal of the American Chemical Society (1)
Journal of the Chinese Institute of Chemical Engineers (1)
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INFONA - science communication portal

Search results for: Shiang-Tai Lin

Science‐guided data analytics for selecting ionic liquid solvents for aromatic extraction

Improved vapor pressure prediction from PR + COSMOSAC EOS using normal boiling temperature

Evaluation of thermophysical data, COSMO‐SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]

Development of energy‐optimum aromatic extraction processes using ionic liquid [EMIM][NTf2]

Integration of modern computational chemistry and ASPEN PLUS for chemical process design

Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange

Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps

Prediction of solid-liquid-gas equilibrium for binary mixtures of carbon dioxide + organic compounds from approaches based on the COSMO-SAC model

SkaSim – Skalierbare HPC‐Software für molekulare Simulationen in der chemischen Industrie

Assessing the role of Hartree‐Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

Prediction and screening of solubility of pharmaceuticals in single‐ and mixed‐ionic liquids using COSMO‐SAC model

A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations

Chain length effect of ionic liquid 1-alkyl-3-methylimidazolium chloride on the phase equilibrium of methane hydrate

Inhibition effect of 1-ethyl-3-methylimidazolium chloride on methane hydrate equilibrium

Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation

Internal coordinate density of state from molecular dynamics simulation

Measurements for the equilibrium conditions of methane hydrate in the presence of cyclopentanone or 4-hydroxy-4-methyl-2-pentanone additives

Screening of ionic liquids for CO2 capture using the COSMO-SAC model

Corrigendum to: Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior [Fluid Phase Equilib. 367 (2014) 109–116]

Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior

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