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You searched for: Author "Siepmann, J. Ilja" Remove constraint Author: "Siepmann, J. Ilja" Subject ethanol Remove constraint Subject: ethanol Text Availability Citation in PubAg Remove constraint Text Availability: Citation in PubAg
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1. Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

Author:
Siepmann, J. Ilja,   et al.   ; Bai, Peng; Tsapatsis, Michael;     Show all 3 Authors
Source:
Langmuir 2012 v.28 no.44 pp. 15566-15576
ISSN:
1520-5827
Subject:
adsorption; aqueous solutions; ethanol; methanol; models; solutes
Abstract:
... Configurational-bias Monte Carlo (CBMC) simulations in the isobaric–isothermal version of the Gibbs ensemble (GE) were carried out to probe the adsorption from aqueous solutions of methanol and/or ethanol onto silicalite-1. This methodology does require neither specification of the chemical potential nor any reference to activity models based on experimental data. The CBMC-GE methodology can be ap ...
DOI:
10.1021/la303247c

2. Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study

Author:
Siepmann, J. Ilja,   et al.   ; DeJaco, Robert F.; Bai, Peng; Tsapatsis, Michael;     Show all 4 Authors
Source:
Langmuir 2016 v.32 no.8 pp. 2093-2101
ISSN:
1520-5827
Subject:
Monte Carlo method; acetone; adsorption; aqueous solutions; biofuels; broths; carbohydrates; cell culture; economic feasibility; energy efficiency; ethanol; fermentation; toxicity; zeolites
Abstract:
... Anaerobic fermentation can transform carbohydrates to yield a multicomponent mixture comprising mainly of acetone, 1-butanol, and ethanol (ABE) in a typical weight ratio of 3:6:1. Compared to ethanol, 1-butanol, the main product of ABE fermentation, offers significant advantages as a biofuel or a fuel additive. However, the toxicity of 1-butanol for cell cultures requires broth concentrations to b ...
DOI:
10.1021/acs.langmuir.5b04483

3. Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Author:
Siepmann, J. Ilja,   et al.   ; Vogiatzis, Konstantinos D.; Haldoupis, Emmanuel; Xiao, Dianne J.; Long, Jeffrey R.; Gagliardi, Laura;     Show all 6 Authors
Source:
The Journal of Physical Chemistry C 2016 v.120 no.33 pp. 18707-18712
ISSN:
1932-7455
Subject:
adsorption; catalytic activity; chemical bonding; coordination polymers; ethane; ethanol; iron; nitrous oxide; oxidation; screening; spectroscopy
Abstract:
... High-spin iron(IV)–oxo compounds are known to activate strong C–H bonds. Stabilizing the high-spin S = 2 electronic configuration is difficult in molecular species for homogeneous catalysis, but recent experimental and computational results suggest this can be achieved in the metal–organic framework Fe₂(dobdc) (dobdc⁴– = 2,5-dioxido-1,4-benzenedicarboxylate) and its magnesium-diluted analogues. Wi ...
DOI:
10.1021/acs.jpcc.6b07115

4. Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

Author:
Siepmann, J. Ilja,   et al.   ; Farzaneh, Amirfarrokh; DeJaco, Robert F.; Ohlin, Lindsay; Holmgren, Allan; Grahn, Mattias;     Show all 6 Authors
Source:
Langmuir 2017 v.33 no.34 pp. 8420-8427
ISSN:
1520-5827
Subject:
Fourier transform infrared spectroscopy; acetone; adsorption; aqueous solutions; butanol; distillation; energy efficiency; ethanol; fermentation; fluorides; hydrophilicity; hydrophobicity; pH; vapors; zeolites
Abstract:
... A promising route for sustainable 1-butanol (butanol) production is ABE (acetone, butanol, ethanol) fermentation. However, recovery of the products is challenging because of the low concentrations obtained in the aqueous solution, thus hampering large-scale production of biobutanol. Membrane and adsorbent-based technologies using hydrophobic zeolites are interesting alternatives to traditional sep ...
DOI:
10.1021/acs.langmuir.7b02097

5. Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

Author:
Siepmann, J. Ilja,   et al.   ; Mittal, Nitish; Bai, Peng; Daoutidis, Prodromos; Tsapatsis, Michael;     Show all 5 Authors
Source:
Journal of membrane science 2017 v.540 pp. 464-476
ISSN:
0376-7388
Subject:
adsorption; artificial membranes; beers; bioethanol; cost effectiveness; crystals; diffusivity; distillation; economic sustainability; energy conservation; equations; ethanol; financial economics; fossil fuels; hydrophilicity; hydrophobicity; industry; lignocellulose; molecular models; process design; viability; zeolites
Abstract:
... Lignocellulosic biomass-derived ethanol offers a potential alternative to fossil-derived fuels. However, the energy-intensive nature of its recovery process, i.e., a sequence of two distillation columns – beer and rectification columns - enriching from 5 to 37, and 37–93wt%, respectively, limits its environmental and economic benefits. In this paper, we assess the potential of using zeolite membra ...
DOI:
10.1016/j.memsci.2017.06.075
CHORUS:
10.1016/j.memsci.2017.06.075