Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber

João P. B. Mota

doi:10.1016/S1570-7946(03)80213-4

Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber

João P. B. Mota

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

A new molecular simulation technique is developed to solve the perturbation equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The method is a hybrid between the Gibbs ensemble and Grand Canonical Monte Carlo methods, coupled to macroscopic material balances. The bulk and adsorbed phases are simulated as two separate boxes, but the former is not actually modelled. To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.

Original language	English
Pages (from-to)	791-796
Number of pages	6
Journal	Computer Aided Chemical Engineering
Volume	14
Issue number	C
DOIs	https://doi.org/10.1016/S1570-7946(03)80213-4
Publication status	Published - 1 Dec 2003
Event	13th European Symposium on Computer Aided Process Engineering (ESCAPE-13) - LAPPEENRANTA, Finland Duration: 1 Jun 2003 → 4 Jun 2003

Access to Document

10.1016/S1570-7946(03)80213-4

Cite this

@article{e3a0a4e096dc4405a93a6a9a9946c561,

title = "Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber",

abstract = "A new molecular simulation technique is developed to solve the perturbation equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The method is a hybrid between the Gibbs ensemble and Grand Canonical Monte Carlo methods, coupled to macroscopic material balances. The bulk and adsorbed phases are simulated as two separate boxes, but the former is not actually modelled. To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.",

author = "Mota, {Jo{\~a}o P. B.}",

note = "Financial support for this work has been provided by the European Commission, under contract ENK6-CT2000-00053.; 13th European Symposium on Computer Aided Process Engineering (ESCAPE-13) ; Conference date: 01-06-2003 Through 04-06-2003",

year = "2003",

month = dec,

day = "1",

doi = "10.1016/S1570-7946(03)80213-4",

language = "English",

volume = "14",

pages = "791--796",

journal = "Computer Aided Chemical Engineering",

issn = "1570-7946",

publisher = "Elsevier",

number = "C",

}

TY - JOUR

T1 - Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber

AU - Mota, João P. B.

N1 - Financial support for this work has been provided by the European Commission, under contract ENK6-CT2000-00053.

PY - 2003/12/1

Y1 - 2003/12/1

N2 - A new molecular simulation technique is developed to solve the perturbation equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The method is a hybrid between the Gibbs ensemble and Grand Canonical Monte Carlo methods, coupled to macroscopic material balances. The bulk and adsorbed phases are simulated as two separate boxes, but the former is not actually modelled. To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.

AB - A new molecular simulation technique is developed to solve the perturbation equations for a multicomponent, isothermal stirred-tank adsorber under equilibrium controlled conditions. The method is a hybrid between the Gibbs ensemble and Grand Canonical Monte Carlo methods, coupled to macroscopic material balances. The bulk and adsorbed phases are simulated as two separate boxes, but the former is not actually modelled. To the best of our knowledge, this is the first attempt to predict the macroscopic behavior of an adsorption process from knowledge of the intermolecular forces by combining atomistic and continuum modelling into a single computational tool.

UR - http://www.scopus.com/inward/record.url?scp=77956749509&partnerID=8YFLogxK

U2 - 10.1016/S1570-7946(03)80213-4

DO - 10.1016/S1570-7946(03)80213-4

M3 - Article

AN - SCOPUS:77956749509

SN - 1570-7946

VL - 14

SP - 791

EP - 796

JO - Computer Aided Chemical Engineering

JF - Computer Aided Chemical Engineering

IS - C

T2 - 13th European Symposium on Computer Aided Process Engineering (ESCAPE-13)

Y2 - 1 June 2003 through 4 June 2003

ER -

Towards the atomistic description of equilibrium-based separation processes. 1. Isothermal stirred-tank adsorber

Abstract

Access to Document

Other files and links

Fingerprint

Cite this