Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the continuous fractional component method

SP Balaji; S Gangarapu; M Ramdin; A Torres-Knoop; H Zuilhof; ELV Goetheer; D Dubbeldam; TJH Vlugt

doi:10.1021/acs.jctc.5b00160

Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the continuous fractional component method

SP Balaji, S Gangarapu, M Ramdin, A Torres-Knoop, H Zuilhof, ELV Goetheer, D Dubbeldam, TJH Vlugt

Engineering Thermodynamics

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

29 Citations (Scopus)

Original language	English
Pages (from-to)	2661-2669
Number of pages	9
Journal	Journal of chemical theory and computation
Volume	11
Issue number	6
DOIs	https://doi.org/10.1021/acs.jctc.5b00160
Publication status	Published - 2015

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10.1021/acs.jctc.5b00160

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Balaji, SP., Gangarapu, S., Ramdin, M., Torres-Knoop, A., Zuilhof, H., Goetheer, ELV., Dubbeldam, D., & Vlugt, TJH. (2015). Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the continuous fractional component method. Journal of chemical theory and computation, 11(6), 2661-2669. https://doi.org/10.1021/acs.jctc.5b00160

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Balaji, SP, Gangarapu, S, Ramdin, M, Torres-Knoop, A, Zuilhof, H, Goetheer, ELV, Dubbeldam, D & Vlugt, TJH 2015, 'Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the continuous fractional component method', Journal of chemical theory and computation, vol. 11, no. 6, pp. 2661-2669. https://doi.org/10.1021/acs.jctc.5b00160

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T1 - Simulating the reactions of CO2 in aqueous monoethanolamine solution by Reaction Ensemble Monte Carlo using the continuous fractional component method

AU - Balaji, SP

AU - Gangarapu, S

AU - Ramdin, M

AU - Torres-Knoop, A

AU - Zuilhof, H

AU - Goetheer, ELV

AU - Dubbeldam, D

AU - Vlugt, TJH

N1 - Harvest

PY - 2015

Y1 - 2015

U2 - 10.1021/acs.jctc.5b00160

DO - 10.1021/acs.jctc.5b00160

M3 - Article

SN - 1549-9618

VL - 11

SP - 2661

EP - 2669

JO - Journal of chemical theory and computation

JF - Journal of chemical theory and computation

IS - 6

ER -