By Jinghai Li, Guy B. Marin

ISBN-10: 0128038454

ISBN-13: 9780128038451

ISBN-10: 0128039310

ISBN-13: 9780128039311

Mesoscale Modeling in Chemical Engineering, a quantity within the Advances in Chemical Engineering sequence offers the reader with own perspectives of experts within the box. matters coated will not be constrained to the classical chemical engineering disciplines, with contributions connecting chemical engineering to similar clinical fields, therefore supplying new rules for extra suggestion.

The ebook balances good built parts akin to method undefined, transformation of fabrics, power, and environmental concerns with components the place functions of chemical engineering are newer or rising.

  • Contains reports by way of prime gurus within the respective areas
  • Presents updated experiences of up to date thoughts in modeling of catalytic processes
  • Includes a mixture of US and ecu authors, in addition to academic/industrial/research institute perspectives
  • Contains the severe connections among computation and experimental equipment 

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Additional resources for Mesoscale modeling in chemical engineering. / Part II

Example text

It has been demonstrated that the HNC approximation gives very accurate description for the systems dominated by long-range attractions. , Bref hs (r) ! ð hðr Þ + 1 ¼ exp Àβuðr Þ + ρb c ðjr À r0 jÞhðr 0 Þdr0 + Bref (35) hs ðr Þ : Conventionally, this is called reference HNC approximation (RHNC), which yields surprisingly accurate prediction for the structures of LJ systems. We also want to mention the mean spherical approximation (MSA) & gðr Þ ¼ 0, r d which provides a much better description of the properties of square-well fluid than the HNC approximation.

Such coupling can, in principle, be considered in DFT by properly modifying the intermolecular interaction as stated in Eq. (47), or by considering the solvent explicitly. Toward this direction, however, no progress has been reported yet. Recently, the DFT for electrolyte solution presented in Eqs. (48)–(50) is further extended by Jiang et al. (2014) by incorporating the contact value theorem. It has been demonstrated that the so-called contact-corrected DFT conformed to the exact statistical–mechanical sum rule for the contact ionic densities, and thus gave very accurate predictions for the density profiles of ions near solid surfaces.

59) into above equation. With the help of 3D-SDFT, Liu et al. , 2013a). They demonstrated that the incorporation of the reference HS bridge functional significantly improves the numerical accuracy for the predictions of the solvation free energy in comparison with the simulation results from Shirts et al. (Shirts and Pande, 2005). , 2003). , 2007; Deng and Roux, 2004; Hess and van der Vegt, 2006; Maccallum and Tieleman, 2003). Notwithstanding the widespread usage, simulation of solvation free energy is time consuming.

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Mesoscale modeling in chemical engineering. / Part II by Jinghai Li, Guy B. Marin

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