| AIChE

Where chemical engineers mix it up.

Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Brønsted-Evans-Polanyi Relationship on Surfaces

J. L. Lansford, Kurdziel, S. J., and Vlachos, D. G., “Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Brønsted-Evans-Polanyi Relationship on Surfaces”, Journal of Physical Chemistry C, vol. 125, pp. 7119-7129, 2021.

A Scalable Solution Route to Porous Networks of Nanostructured Black Tungsten

V. K. V. Doddapaneni, Lee, K., Colbert, T. T., Mirzababaei, S., Paul, B. K., Pasebani, S., and Chang, C. - H., “A Scalable Solution Route to Porous Networks of Nanostructured Black Tungsten”, Nanomaterials, vol. 11, 2021.

Regularized Machine Learning on Molecular Graph Model Explains Systematic Error in DFT Enthalpies

H. Bhattacharjee, Anesiadis, N., and Vlachos, D. G., “Regularized Machine Learning on Molecular Graph Model Explains Systematic Error in DFT Enthalpies”, Scientific Reports 2021 11:1, vol. 11, pp. 1-10, 2021.

Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Y. Wang, Kalscheur, J., Su, Y. - Q., Hensen, E. J. M., and Vlachos, D. G., “Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations”, Nature Communications, vol. 12, 2021.

Process Systems Engineering Perspective on the Design of Materials and Molecules

C. S. Adjiman, Sahinidis, N. V., Vlachos, D. G., Bakshi, B., Maravelias, C. T., and Georgakis, C., “Process Systems Engineering Perspective on the Design of Materials and Molecules”, Industrial & Engineering Chemistry Research, vol. 60, pp. 5194-5206, 2021.

A process intensification synthesis framework for the design of extractive separation systems with material selection

Y. Tian and Pistikopoulos, E. N., “A process intensification synthesis framework for the design of extractive separation systems with material selection”, Journal of Advanced Manufacturing and Processing, vol. 3, 2021.

Prediction of the Thermal Runaway Limit and Optimal Operation of Heat Transfer-Limited, Fixed-Bed Reactor Systems

C. Ekici, Kipp, D., Ho, C. R., Biegler, L. T., and Witt, P. M., “Prediction of the Thermal Runaway Limit and Optimal Operation of Heat Transfer-Limited, Fixed-Bed Reactor Systems”, Industrial & Engineering Chemistry Research, vol. 60, pp. 15087-15094, 2021.

Operability and control in process intensification and modular design: Challenges and opportunities

E. N. Pistikopoulos, Tian, Y., and Bindlish, R., “Operability and control in process intensification and modular design: Challenges and opportunities”, AIChE Journal, vol. 67, p. e17204, 2021.

Novel Tool for Selecting Surrogate Modeling Techniques for Surface Approximation

B. Williams and Cremaschi, S., “Novel Tool for Selecting Surrogate Modeling Techniques for Surface Approximation”, 31 European Symposium on Computer Aided Process Engineering, vol. 50, pp. 451-456, 2021.

A novel semi-batch autoclave reactor to overcome thermal dwell time in solvent liquefaction experiments

J. K. Lindstrom, Brown, J. L., Peterson, C. A., Ghosh, A., Rollag, S. A., Kouris, P. D., Boot, M. D., Hensen, E. J. M., Gable, P., Smith, R. G., and Brown, R. C., “A novel semi-batch autoclave reactor to overcome thermal dwell time in solvent liquefaction experiments”, Chemical Engineering Journal, vol. 417, p. 128074, 2021.

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