Adina Muskat

Adina Muskat

United States
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About

I am a dynamic Director of Engineering with expertise in Chemical Engineering…

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Experience

  • Poly Labs Graphic

    Poly Labs

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    Maine, United States

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    Sparks, NV

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    Costa Mesa, CA

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    Reno, Nevada

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    Sun Valley, California

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Education

Licenses & Certifications

Volunteer Experience

  • Panel Speaker

    Safe Schools South Florida

    - 1 year 10 months

    Human Rights

Publications

  • On the Rational Design of Zeolite Clusters

    ACS Catalysis

    We have applied density functional theory calculations to
    systematically investigate zeolite cluster-size convergence for two acid-zeolitecatalyzed
    processes related to the conversion of biomass: (1) the keto−enol
    tautomerization of acetone in HZSM-5 and HY and (2) the protonation and
    ring opening of furan in HZSM-5. We have used these reactions as platforms
    to study two different approaches for constructing successively larger cluster
    models of zeolites, with the aim of…

    We have applied density functional theory calculations to
    systematically investigate zeolite cluster-size convergence for two acid-zeolitecatalyzed
    processes related to the conversion of biomass: (1) the keto−enol
    tautomerization of acetone in HZSM-5 and HY and (2) the protonation and
    ring opening of furan in HZSM-5. We have used these reactions as platforms
    to study two different approaches for constructing successively larger cluster
    models of zeolites, with the aim of determining a protocol that converges the
    energy differences with minimal system size. One approach for cluster design
    involves counting framework bonds from the Brønsted acid-site aluminum
    atom. Another approach involves applying multicentered spherical cutoffs
    based on geometries of the zeolite active site, the adsorbed reactant, and the
    adsorbed product. We have investigated the convergence of reaction energies
    using single-point calculations on clusters containing as many as 166
    tetrahedral (T) atoms and geometry optimizations on clusters with as many
    as 78 T atoms. For all reactions studied, convergence rates of single-point reaction energies agree well with those from geometryoptimized
    clusters. In addition, converged and optimized reaction energies agree well with previously published values for all
    reactions. Our central finding is that clusters generated with multicentered spherical cutoffs yield converged reaction energies
    with smaller system sizes than clusters generated by counting framework bonds. This method, employing a single length scale (5
    Å), converges reaction energies with respect to system size to within chemical accuracy (±1 kcal/mol), and it includes between
    15 and 34 T atoms in the cluster depending on the process and zeolite framework under investigation. We suggest a general
    protocol for generating such clusters for subsequent use in computational studies of zeolites and other heterogeneous catalysts.

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Honors & Awards

  • Dean's List

    University of Massachusetts, Amherst

Languages

  • English

    Full professional proficiency

  • Spanish

    Professional working proficiency

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