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  • Apr
    20

    Chemical and Biological Engineering Weekly Seminar Series

    McCormick-Chemical and Biological Engineering

    9:00 AM M193 (LR5) Technological Institute

    EVENT DETAILS

    Speaker: Lauren McCullough, Notestein Lab

    Title: Acceptorless Dehydrogenative Coupling of Ethanol over Bulk MoS2 and Spectroscopic Structure-Function Correlations

    Abstract
    The production of oxygenates such as esters and organic acids from alcohols is an attractive route to high value industrial chemicals. In particular, routes that do not require the addition of oxidants, volatile or toxic reactants, base co-catalyst, or precious metal catalysts are highly desirable [1]. Acceptorless dehydrogenative coupling (ADC) has been commercialized over copper based catalysts [2] but current systems suffer from the requirement that bio-ethanol be dried before introduction to the catalyst bed and from the co-production of aldehydes and ketones requiring re-hydrogenation over a Ru based secondary catalyst. Previous reports have indicated that sulfated Mo/C could be a potentially promising material for this class of reactions [3].

    In this work, we demonstrate that nanoparticulate bulk MoS2 is active for conversion of ethanol to ethyl acetate and hydrolysis to acetic acid. In high pressure batch reactions equilibrium yield of ethyl acetate (44%) is achieved in 24 hours at 230oC. Upon addition of water, total acetate yield (ethyl acetate and acetic acid) increases to 82%. MoS2 from a variety sources was tested for this reaction. Structure-function correlations were developed by combining atmospheric pressure flow reactions and material characterization based on x-ray absorption spectroscopy and infrared spectroscopy with CO as a probe molecule [4]. Based on these correlations, it is postulated that formation of ethyl acetate occurs via a hemiacetal intermediate [5] over two sites, a coordinatively unsaturated Mo site for dehydrogenation of ethanol to acetaldehyde, and a basic site (likely an -SH group) for formation of the hemiacetal [6].

    This is the first report of ADC on bulk MoS2 as well as the first application of these characterization techniques to a class of reactions outside of the hydrotreating literature.

    References:
    (1) Sato, A. G.; Biancolli, A. L. G.; Paganin, V. A.; da Silva, G. C.; Cruz, G.; dos Santos, A. M.; Ticianelli, E. A.; Int. J. Hydrogen Energy. 2015, 40, 14716-147222.
    (2) Colley, S. W.; Tuck, M. W. M.; Catalysis in Application, 2003, 101-107.
    (3) Wang, L. X.; Zheng, D. F.; Ma, C. X.; Zhu, W. C.; Liu, S. Y.; Cui, J.; Wang Z, L.; Zhang, W. X.; Polish J. Chem., 2009, 83, 1993-2000.
    (4) Chen, J.; Maugé, F.; El Fallah, J.; Oliviero, L.; J. Catal., 2014, 320, 170-179.
    (5) Inui, K.; Kurabayashi, T.; Sato, S.; J. Catal., 2002, 380, 113-117.
    (6) Colley, S. W.; Tabatabaei, J.; Waugh, K. C.; Wood, M. A.; J. Catal., 2005, 236, 21-33.

    Speaker: Hongda Zhang, Snurr Lab

    Title: Computational Study of Natural Gas Storage and Water Adsorption in Metal-Organic Frameworks

    Abstract
    Metal-Organic Frameworks (MOFs) are a new class of promising nanoporous materials for different applications including gas storage and separation, catalysis, sensor, etc. In this talk, the computational study of natural gas storage and water adsorption in MOFs will be introduced.
    Adsorbed natural gas (ANG) has many advantages, including higher safety and lower cost, compared with traditional compressed natural gas storage for vehicular applications. However, in addition to methane, commercial natural gas always contains small amount of impurities including ethane and propane. These higher hydrocarbons are more easily adsorbed by the adsorbents due to their stronger interactions with the adsorbent framework atoms. In order to study the effect of these impurities on the performance of an ANG tank, we combined grand canonical Monte Carlo (GCMC) simulations and macroscopic thermodynamics to develop a model for an ANG tank. With this model, the performance, especially the deliverable energy, of the natural gas storage system with different MOFs can be tested over many operation (adsorption/desorption) cycles. Furthermore, screening of a small MOF database containing 120 structures has been carried out. Based on the screening result, good MOF candidates have been identified, and some interesting trends have been observed.
    Water is one of the most common components in industrial gas or liquid systems. It often has a non-negligible effect on chemical and physical processes such as gas or liquid adsorption in porous materials, like zeolites and MOFs. However, the molecular simulation of water adsorption in MOFs always brings many challenges especially the slow simulation speed mainly due to the clustering of water molecules through hydrogen bonds. In this study we selected the hydrophobic MOF ZIF-8 as a representative adsorbent to discover the adsorption mechanism of water. In addition, we proposed and investigated several advanced Monte Carlo algorithms including the energy-bias method and the continuous fractional component Monte Carlo (CFC MC) method and successfully accelerated the simulation speed.

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    TIME Thursday, April 20, 2017 at 9:00 AM - 10:00 AM

    LOCATION M193 (LR5) Technological Institute    map it

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    CONTACT Elizabeth A Rentfro    elizabeth.rentfro@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering

  • Jan
    5

    Winter classes begin

    University Academic Calendar

    All Day

    EVENT DETAILS

    TIME Monday, January 5, 2026

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    CONTACT Office of the Registrar    nu-registrar@northwestern.edu EMAIL

    CALENDAR University Academic Calendar

  • Jan
    8

    ChBE Seminar Series - Willa Brenneis and Kush Patel, Student Seminars – January 8th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, January 8, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Jan
    15

    ChBE Seminar Series - Sarah Wilson, Guest Seminar – January 15th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, January 15, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Jan
    22

    ChBE Seminar Series - Ludmilla Aristilde, Guest Seminar – January 22nd @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, January 22, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Jan
    29

    ChBE Seminar Series - Yi Tang, Guest Seminar – January 29th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361

    EVENT DETAILS

    TIME Thursday, January 29, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Feb
    5

    ChBE Seminar Series - Philip Savage, Guest Seminar – February 5th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM Technological Institute

    EVENT DETAILS

    TIME Thursday, February 5, 2026 at 9:30 AM - 11:00 AM

    LOCATION Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Feb
    12

    ChBE Seminar Series - Xiaojing Gao, Guest Seminar – February 12th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, February 12, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Feb
    19

    ChBE Seminar Series - Daniel de Castro Assumpcao and Elizabeth Johnson, Student Seminars – February 19th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, February 19, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Feb
    26

    ChBE Seminar Series - Michelle Calabrese, Guest Seminar – February 26th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, February 26, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

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    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)

  • Mar
    5

    ChBE Seminar Series - Nitash Balsara, Guest Seminar – March 5th @9:30am in Tech L361

    McCormick-Chemical and Biological Engineering (ChBE)

    9:30 AM L361, Technological Institute

    EVENT DETAILS

    TIME Thursday, March 5, 2026 at 9:30 AM - 11:00 AM

    LOCATION L361, Technological Institute    map it

    ADD TO CALENDAR

    CONTACT Jennifer Young    jennifer.young@northwestern.edu EMAIL

    CALENDAR McCormick-Chemical and Biological Engineering (ChBE)