Search results for: Chieh-Ming Hsieh

Items from 1 to 19 out of 19 results

article

Particle Size and Crystal Habit Modification of Active Pharmaceutical Ingredient Using Cooling Sonocrystallization: A Case Study of Probenecid

Chun‐Hao Chang, Chieh‐Ming Hsieh, Chie‐Shaan Su

Crystal Research and Technology > 56 > 4 > n/a - n/a

This study uses a cooling sonocrystallization process to recrystallize an active pharmaceutical ingredient, probenecid, and to improve the crystal qualities such as crystal habit and particle size characteristics. To screen the appropriate solvent system, solubility data of probenecid in organic solvent are measured, reported, and correlated by van't Hoff equation. According to the measured solubilities...

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

Prediction of solid solute solubility in supercritical carbon dioxide with organic cosolvents from the PR+COSMOSAC equation of state

Yi-Hsiu Ting, Chieh-Ming Hsieh

Fluid Phase Equilibria > 2017 > 431 > C > 48-57

Supercritical carbon dioxide (ScCO₂) plays an important role in industries, such as in the purification/crystallization processes in the pharmaceutical industry, in the extraction of natural flavors and nutrients in the food/pharmaceutical industry, and in wafer cleaning in the semiconductor industry. Therefore, the solubility of solid solutes in ScCO₂, with and without organic solvents, is essential...

article

Vapor–liquid equilibrium measurements of the binary mixtures CO2+acetone and CO2+pentanones

Chieh-Ming Hsieh, Jadran Vrabec

The Journal of Supercritical Fluids > 2015 > 100 > Complete > 160-166

Vapor–liquid equilibrium (VLE) data of the binary mixtures carbon dioxide (CO ₂ )+acetone and CO ₂ +pentanones (i.e. all C ₅ -ketones, which are 3-methyl-2-butanone, 2-pentanone, and 3-pentanone) are measured at 313.15K, 333.15K, and 353.15K up to a pressure of 11.8MPa using a high pressure view cell technique based on the synthetic method. The VLE measurement results of CO...

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...

article

First‐principles prediction of phase equilibria using the PR + COSMOSAC equation of state

Chieh‐Ming Hsieh, Shiang‐Tai Lin

Asia‐Pacific Journal of Chemical Engineering > 7 > S1 > S1 - S10

We present a novel way of obtaining the interactions parameters in the Peng–Robinson equation of state (PR EOS) such that it is applicable for all types of fluid phase equilibrium calculations without the need of input of any experimental data. This is made possible by determining the temperature and composition dependence of the energy parameter a(T, x) and volume parameter b(x) in PR EOS from first‐principles...

article

Prediction of miscibility gaps in water/ether mixtures using COSMO-SAC model

Shiang-Tai Lin, Li-Hsin Wang, Wei-Lin Chen, Pin-Kuang Lai, more

Fluid Phase Equilibria > 2011 > 310 > 1-2 > 19-24

The various versions of COSMO-SAC model are used to examine the liquid–liquid equilibrium of 9 ether/water binary mixtures. It is found that the original COSMO-SAC (2002) model is more accurate in describing the composition of the water-rich phase, while the recently revised COSMO-SAC (2010) model is more accurate in the ether-rich phase. The absolute average error in the predicted ether composition...

article

A Predictive Model for the Solubility and Octanol−Water Partition Coefficient of Pharmaceuticals

Chieh-Ming Hsieh, Shu Wang, Shiang-Tai Lin, Stanley I. Sandler

Journal of Chemical & Engineering Data > 2011 > 56 > 4 > 936 - 945

article

First-Principles Prediction of Vapor−Liquid−Liquid Equilibrium from the PR+COSMOSAC Equation of State

Chieh-Ming Hsieh, Shiang-Tai Lin

Industrial & Engineering Chemistry Research > 2011 > 50 > 3 > 1496 - 1503

article

Formation and nonvolatile memory characteristics of W nanocrystals by in-situ steam generation oxidation

Shih-Cheng Chen, Ting-Chang Chang, Chieh-Ming Hsieh, Hung-Wei Li, more

Thin Solid Films > 2010 > 519 > 5 > 1677-1680

The authors provide the formation and memory effects of W nanocrystals nonvolatile memory in this study. The charge trapping layer of stacked a-Si and WSi ₂ was deposited by low pressure chemical vapor deposition (LPCVD) and was oxidized by in-situ steam generation system to form uniform W nanocrystals embedded in SiO ₂ . Transmission electron microscopy analyses revealed the microstructure...

article

Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions

Chieh-Ming Hsieh, Stanley I. Sandler, Shiang-Tai Lin

Fluid Phase Equilibria > 2010 > 297 > 1 > 90-97

The COSMO-SAC model has been revised for a better description of the nonideality of liquid mixtures, and thus more accurate predictions of both vapor–liquid equilibrium (VLE) and liquid–liquid equilibrium (LLE). Two major modifications are introduced. First, the electrostatic interaction parameter is made temperature-dependent, which is important in LLE predictions for non-hydrogen-bonding systems...

article

Prediction of liquid–liquid equilibrium from the Peng–Robinson+COSMOSAC equation of state

Chieh-Ming Hsieh, Shiang-Tai Lin

Chemical Engineering Science > 2010 > 65 > 6 > 1955-1963

An approach combining the Peng–Robinson equation of state and novel solvation free energy calculation is developed here to describe the liquid–liquid equilibria for highly nonideal mixtures. This method has been previously shown to provide reliable vapor–liquid equilibria of pure and mixture fluids. The hydrogen-bonding interaction in this model is refined in order to properly describe the variation...

article

Prediction of 1-octanol–water partition coefficient and infinite dilution activity coefficient in water from the PR+COSMOSAC model

Chieh-Ming Hsieh, Shiang-Tai Lin

Fluid Phase Equilibria > 2009 > 285 > 1-2 > 8-14

The Peng–Robinson equation of state (PR EOS) is used for the prediction of 1-octanol–water partition coefficients (K _OW ) and infinite dilution activity coefficients (γ ^∞ ). Unlike the conventional approach where the EOS parameters must be determined from the critical properties and acentric factor of each chemical species in addition to using some mixing rule to account for composition...

article

Reply to “Comment on “Towards the development of theoretically correct liquid activity coefficient models””

Shiang-Tai Lin, Min-Kang Hsieh, Chieh-Ming Hsieh, Chan-Chia Hsu, more

The Journal of Chemical Thermodynamics > 2009 > 41 > 11 > 1314-1316

We show that the claims in the NOTE of Klamt et al. regarding our recent work “Towards the development of theoretically correct liquid activity coefficient models” are quite misleading. Their analysis shows the equivalence of the COSMOSPACE and our model for lattice fluids with short range interactions. For systems with long-range interactions or when a clear choice for the area of segment surface...

article

Towards the development of theoretically correct liquid activity coefficient models

Shiang-Tai Lin, Min-Kang Hsieh, Chieh-Ming Hsieh, Chan-Chia Hsu

The Journal of Chemical Thermodynamics > 2009 > 41 > 10 > 1145-1153

We propose a general approach for developing liquid activity coefficient models based on the concept of local composition that satisfy at least two important physical conditions: (1) the total number of neighboring molecules around one molecule of species A must be a constant at any temperature for all possible mixture compositions, and (2) the number of pairs between any two species A–B determined...

article

First-Principles Predictions of Vapor−Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations

Chieh-Ming Hsieh, Shiang-Tai Lin

Industrial & Engineering Chemistry Research > 2009 > 48 > 6 > 3197 - 3205

article

Solvation and chemical engineering thermodynamics

Shiang-Tai Lin, Chieh-Ming Hsieh, Ming-Tsung Lee

Journal of the Chinese Institute of Chemical Engineers > 2007 > 38 > 5-6 > 467-476

With the continued advances in computational chemistry, solvation calculation from first principle methods is becoming a promising route for phase equilibrium modeling. However, except in a few instances, such an approach has not been widely adopted, which may be a consequence of the abstractness of solvation itself and also of the lack of a simple bridge between solvation and other thermodynamic...

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English (19)
German (1)

Keywords

COSMO-SAC (6)
PREDICTION (4)
SOLVATION FREE ENERGY (4)
LIQUID–LIQUID EQUILIBRIA (3)
PENG–ROBINSON EQUATION OF STATE (3)
SOLUBILITY (3)
CARBON DIOXIDE (2)
INFINITE DILUTION ACTIVITY COEFFICIENT (2)
PHASE EQUILIBRIUM (2)
SOLVATION (2)
VAPOR–LIQUID EQUILIBRIA (2)
A PRIORI PREDICTION (1)
COORDINATION NUMBER (1)
COSMO‐SAC (1)
COSOLVENT (1)
CRYSTAL HABIT (1)
DISPERSIVE INTERACTION (1)
EQUATIONS OF STATE (1)
EXCESS GIBBS FREE ENERGY (1)
EXPERIMENT (1)
FLEMR CONDITION (1)
IN-SITU STEM GENERATION (1)
KETONES (1)
LIQUID ACTIVITY COEFFICIENT MODEL (1)
LOCAL COMPOSITION (1)
MODIFIED HURON-VIDAL MIXING RULE (1)
MOLECULAR DYNAMICS (1)
MOLECULAR SIMULATION (1)
MOLEKULARDYNAMIK (1)
MOLEKULARE SIMULATION (1)
MONTE‐CARLO SIMULATION (1)
MONTE‐CARLO‐SIMULATION (1)
NANOCRYSTALS (1)
NONVOLATILE MEMORY (1)
OCTANOL–WATER PARTITION COEFFICIENT (1)
PAIR CONSERVATION (1)
PARTICLE SIZE (1)
PARTITION FUNCTION (1)
PENG-ROBINSON EQUATION OF STATE (1)
PENG–ROBINSON EQUATIONS OF STATE (1)
PHASE EQUILIBRIA (1)
PR+COSMOSAC EOS (1)
PROBENECID (1)
SOLID-LIQUID-GAS EQUILIBRIUM (1)
SOLVATION PROCESS (1)
SONOCRYSTALLIZATION (1)
SUPERCRITICAL CARBON DIOXIDE (1)
THERMODYNAMIC DATA (1)
THERMODYNAMISCHE STOFFDATEN (1)
TUNGSTEN (1)
WONG-SANDLER MIXING RULE (1)
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Elsevier (13)
ACS (3)
Wiley (3)

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Search results for: Chieh-Ming Hsieh

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