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  1. Article

    Open Access

    Stability of heterogeneous single-atom catalysts: a scaling law map** thermodynamics to kinetics

    Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability ...

    Ya-Qiong Su, Long Zhang, Yifan Wang, **-Xun Liu… in npj Computational Materials (2020)

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    Article

    Computational-based catalyst design for thermochemical transformations

    Future energy production and storage in the chemical and refinery industries, stationary power generation, and transportation sectors will employ a diverse suite of technologies, including renewables, such as ...

    Giannis Mpourmpakis, Dionisios G. Vlachos in MRS Bulletin (2011)

  3. No Access

    Article

    An overview of spatial microscopic and accelerated kinetic Monte Carlo methods

    The microscopic spatial kinetic Monte Carlo (KMC) method has been employed extensively in materials modeling. In this review paper, we focus on different traditional and multiscale KMC algorithms, challenges a...

    Abhijit Chatterjee, Dionisios G. Vlachos in Journal of Computer-Aided Materials Design (2007)

  4. No Access

    Article

    Mesoscopic modeling of binary diffusion through microporous zeolite membranes

    The mesoscopic framework describing single-component diffusion through microporous materials is extended here to characterize binary diffusion in the absence of intermolecular forces. Two diffusion mechanisms,...

    Mark A. Snyder, Dionisios G. Vlachos in MRS Online Proceedings Library (2003)

  5. No Access

    Article

    Continuum and Stochastic Modeling on the Role of Gel Microstructure in Zeolite Crystallization

    Continuum and stochastic mathematical models are introduced describing zeolite nucleation and crystal growth from precursor gels. Model predictions are in agreement with existing experimental results. For exam...

    Michael Tsapatsis, Dionisios G. Vlachos in MRS Online Proceedings Library (1996)