Infinite dilution activity coefficients from ab initio solvation calculations

Lin, Shiang‐Tai; Sandler, Stanley I.

doi:10.1002/aic.690451217

Cited by 72 publications

(100 citation statements)

References 43 publications

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“…In the following sub-sections, we briefly present descriptions of these two EOSs. The interested reader can find their detail descriptions in many publications, for example in [55].…”

Section: Deconvolution Analysismentioning

confidence: 99%

Comparison of catalytic ethylene polymerization in slurry and gas phase

Daftari‐Besheli¹

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“…In the following sub-sections, we briefly present descriptions of these two EOSs. The interested reader can find their detail descriptions in many publications, for example in [55].…”

Section: Deconvolution Analysismentioning

confidence: 99%

Comparison of catalytic ethylene polymerization in slurry and gas phase

Daftari‐Besheli¹

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“…Another approach has been to use molecular orbital ab initio calculations to compute interaction energies between pairs of molecules in a molecular cluster (Sum and Sandler, 1999), which is then used as the energy parameters in the Wilson and UNIQUAC models and to predict phase equilibrium. In another approach, Lin and Sandler (1999) equated the γ ∞ expressions from both quantum chemical continuum solvation models and UNIQUAC to relate the UNIQUAC binary interaction parameters to the charging free energies determined from ab initio calculations. Simulation is being used to complement experimental measurements.…”

Section: Figure 3 a Century Of Fruit From The Tree Of Applied Thermomentioning

confidence: 99%

“…These methods have been well received, and there has been continued development of the UNIFAC binary interaction matrix (Gmehling, 1998) improving the range and accuracy of the method. New methods like the COSMO-RS (Klamt, 1995), Group Contribution Solvation model (Lin and Sandler, 1999), and Segment Contribution Solvation model (Lin and Sandler, 2001), which use techniques of quantum chemistry and molecular modeling, are being developed and improved.…”

Section: Past Accomplishmentsmentioning

confidence: 99%

Applied thermodynamics for process modeling

2002

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IntroductionT he process industries spend an estimated $500 billion annually worldwide in conceptual design, process engineering, detailed engineering, construction, startup, plant operations, and maintenance for chemical, refining, polymer and power plants. In order for chemical engineers to successfully execute these process and product studies, they perform process modeling and capture knowledge of the thermodynamic properties and phase behavior of the chemical systems they work with.Process modeling is a key enabling technology for process development and design, equipment sizing and rating, and process debottlenecking and optimization. More recently, process modeling has enabled offline dynamic simulation for controllability studies, operator training simulators, online model-based process sensors, stateestimation, look-ahead predictors, and online process control and optimization. Success in process modeling is critically dependent upon accurate descriptions of the thermodynamic properties and phase behavior of the concerned chemical systems. A perspective is offered here on applied thermodynamics from an industrial viewpoint. Industry Uses Thermodynamic InnovationsIndustry uses a wide array of thermodynamic innovations: engineering correlations, reference quality models, estimation methods, databanks, and flash algorithms.• Chemical engineers benefit most from models and correlations that capture the dominant physical and chemical behavior of chemical systems. Engineers use these correlative models within a thermodynamic modeling framework to describe and validate available data and to extrapolate with reasonable confidence outside the range of available data.• For commonly encountered systems such as water and steam, air, ammonia, and light hydrocarbons, comprehensive experimental data are available and accurate description is essential and feasible. Highly parameterized models are accepted and useful if they represent available data within experimental accuracy. These reference quality models suffer the disadvantage, however, of not easily allowing incorporation of additional components into the system being modeled.• Engineers frequently lack either experimental data or expertise to develop and validate models. As a result, they often rely on estimation techniques such as group-contribution methods.• Engineers need databanks that are compilations of validated experimental data and model parameters for pure component and mixture properties. Databanks and correlations of known accuracy play key roles in engineering calculations.• The value of thermodynamic models is especially evident in "flash" calculations. Robust and computationally efficient flash algorithms for a variety of phase equilibrium and chemical equilibrium conditions are an integral part of the practice of applied thermodynamics. Practicing engineers prefer "simple and intuitive" thermodynamic models that can be applied easily. Models that are constantly being revised, sophisticated theories requiring expert users, models with excessive com...

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“…In solvation thermodynamics, the chemical potential is related to the solvation free energy [33,37,38] …”

Section: The Generalized Van Der Waals Partition Function and Solvatimentioning

confidence: 99%

“…The solvation free energy of a solute molecule i can be determined through a conceptual process [38] as illustrated in Fig. 1.…”

Section: The Generalized Van Der Waals Partition Function and Solvatimentioning

confidence: 99%

Thermodynamic equations of state from molecular solvation

Lin¹

2006

Fluid Phase Equilibria

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Infinite dilution activity coefficients from ab initio solvation calculations

Cited by 72 publications

References 43 publications

Comparison of catalytic ethylene polymerization in slurry and gas phase

Comparison of catalytic ethylene polymerization in slurry and gas phase

Applied thermodynamics for process modeling

Thermodynamic equations of state from molecular solvation

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