Project 1:

Metal Oxide Nanoparticles for Catalysis and Biocatalysis

The catalytic,therapeutic and toxicological properties of metal oxide nanoparticles are critically controlled by the atomic-scale structure of nano particle surface, edges and corners- including the presence and configuration of any surface groups intentionally or unintentionally adsorbed during synthesis and application. Understanding, controlling, and ultimately designing active inorganic nanoparticle systems for use in automotive, industrial or biomedical applications requires knowledge of the structure-activity relationships linking nanoparticle (surface) structure and catalytic activity. Quantum mechanical calculations allow direct, simultaneous interrogation of both the electronic properties driving the chemical activity of catalysts, and the binding and total energies governing nanoparticle structure and composition. Working collaboratively with experimental synthesis and characterization groups in range of applied disciplines, the Beck Group is building an understanding of nanoparticle structure-property relationships sufficient to enable computational-guided design of nanoparticle systems with optimized properties.

Student:

Xing Huang (dissertation year)

Shankar C Miller-Murphy, added 09/17/2020

Jamaya B Wilson, Institutional Diversity - Vice President, Added 02/08/21

Sarah OBrien, Fellowship, Added 02/08/21

Naji Ali Khamis Mashrafi, Added 06/11/2021

Brian T Griffith, Added 09/15/21

Mir Al Masud, Graduate, Added on MCC cluster, 01/05/2023

Charles Schmidt, Added on MCC cluster, 02/20/2023

Sarah O Brien, ReAdded on MCC cluster, 02/20/2023

Funding: UK CCS (PI), and proposed to NSF (PI)
Collaborators: E.Grulke(UK CME), R.Yokel(UK Pharmacy)

Project 2:

Properties of Nanoporous Si Following Scalable, Green Synthesis

The efficient, environmentally benign, industrial-scale synthesis of mechanically and chemically stable nanomaterials suitable for application in macroscale devices remains a major engineering problem. A scalable, environmentally-benign process for the synthesis of large-area nanoporous Si films has recently been demonstrated in the Balk Group.Such nanoporous films have major potential applications in energy generation and catalysis. Optimizing the properties and stability of these materials requires an atomic-scale understanding of the structure, composition and deformation mechanisms of the as-synthesized and post-processed nanoporous films. The Beck group is working with experimental collaborators to develop this understanding by connecting atomistic calculations to experimental characterization results.

Student:
Tyler Vanover
Matthew A Turner, UG (Testing Ansys calculations on Nanopourous Materials)
Mary G Martin, UG (Testing Ansys calculations on Nanopourous Materials)
Alec J Kamas, UG (Testing Ansys calculations on Nanopourous Materials)
Evan T Hyde, Grad - CME
Thomas Chaney, Undergrad

Sydney I. Kolnsberg, Undergrad

David A. Jenkins, Undergrad

Naji Ali Khamis Mashrafi, Added 6/11/2021

Adnan Taqi, Added to LCC and MCC clusters, Added 01/25/2020

Funding: NSF CMMI (co-PI)
Collaborators: T. John Balk (UK CME, Project PI)

PROJECT 3:

Enhancing Electron Emission from Alloy Surfaces

Dispenser cathodes are fundamental to a wide array of modern-day technologies, including communications, medical and military applications. The current engineering understanding of these electron sources is limited to empirical knowledge, and the design of higher brightness cathodes is typically achieved simply by increasing device size (with concomitant power and heat management issues), rather than employing more advanced materials with intrinsically better performance. The present lack of physical understanding of the structure—property relationships governing cathode performance generally precludes the practical design and fabrication of reliable, high-performance next generation cathodes. The Beck group is applying quantum mechanical calculations in conjunction with experimental efforts in the Balk group to understand how surface alloying, involving both structure and composition, affects electron emission generally, and cathode performance specifically. This collaboration will enable predictive development of next-generation cathodes by leveraging new fundamental understanding to design bulk compositions and surface coatings for enhanced dispenser cathode performance.

Students: Qunfei Zhou, Phillip Swartzentruber
Funding: Semicon Associates, submitted to NSF
Collaborators: John Balk (UK CME)

PROJECT 4:

Diffusion in Amorphous Li-containing Si Materials

Silicon is a promising material for next generation Li-ion battery electrodes, offering an order of magnitude higher theoretical specific energy density compared to current graphite electrodes. Lithiation and delithiation of Si electrodes, though, results in rapid and catastrophic degradation of the electrodes themselves. While bulk thermodynamics imply that LiSi alloys should be combinations of crystalline line compounds, experiment and calculation reveal that actual electrodes are amorphous alloys during the critical processes of lithiation and delithiation. Control of the electrochemical, mechanical and thermodynamic forces driving structural evolution (and ultimately degradation) in Si electrodes during battery cycling requires a predictive understanding of the mechanisms and energetics of Li diffusion into and through amorphous LiSi materials. Using dynamcal calculations based on density functional theory, the Beck group is characterizing mass transport in a-LiSi alloys. These results will not only enable design of optimized Si electrode structures and battery charge/discharge procedures, but also explore the complex and challenging field of atomistic mass transport in amorphous solids.

Students: Jie Pan
Funding: (currently unfunded)
Collaborators: Y. T. Cheng (UK CME)

Current Research Tools Applied in the Beck Group September 2013

Quantum Mechanical Calculations

State-of-the-art atomistic calculations using density functional theory to solve for the energy, atomic structure, electron distribution, and electronic structure of arbitrary materials systems.

VASP (commercial code)

Gaussian09 (commercial code)
Socorro (shareware, maintained out of Sandia National Lab)

Atomistic Molecular Dynamics

Atomistic calculations employing empirical interaction potentials to calculate the energy, structure, and dynamics of systems larger than those tractable with QM methods.

LAMMPS (shareware, maintained out of Sandia National Lab)

Data Analysis

ANSYS
Matlab
Octave
Origin
MS Excel
Numerous “by-hand” scripts and tools in Fortran, C, BASH, Python, etc.

EGR599-001S16

Matthew A Turner - Instructor's aid in S16-EGR599,PHS760 Applications of Parallel Computing Course.

EGR601-002 Introduction to Research in Engineering

253-FPAT: MWF, 9:00–9:50 a.m.
Fall Semester 2015

Coordinator

Name: Prof. Alexandre Martin Office: 261 RGAN
Email: alexandre.martin@uky.edu Phone: (859) 257-4462
Office hours: Monday to Friday, 9AM to 5PM

Instructors:
Name: Prof. Matthew Beck Office: 157 FPAT
Email: beck@engr.uky.edu Phone: (859) 257-0039

Name: Prof. Eric Grulke Office: 359 RGAN
Email: egrulke@engr.uky.edu Phone: (859) 257-60979

Name: Prof. James McDonough Office: 267 RGAN
Email: jmmcd@uky.edu Phone: (859) 218-0657

Name: Prof. John Balk Office: 177 FPAT
Email: balk@engr.uky.edu Phone: (859) 257-4582

Course ME699-002F14

Instructors:
Beck, Matthew J
Martin, Alexandre
McDonough, James
Grulke, Eric

Students 2014

Adams, Dean Holden dean.adams@uky.edu
Henry, Michael Aaron michael.henry@uky.edu
Li, Lifeng lifeng.li@uky.edu
Liu, Zhanqiu Zhanqiu.Austin.Liu@uky.edu
Mahmoudi, Siamak s.mahmoudi@uky.edu
Smith, David Leo david.leo.smith1@uky.edu
Zhang, Yumo yumo.zhang@uky.edu
Zhang, Zheng zheng.zhang@uky.edu
Zhou, Shanshan shanshan.zhou@uky.edu

Course ME699-002F13

Instructors:
Beck, Matthew J
Martin, Alexandre
McDonough, James
Grulke, Eric

Students 2013

Sabah F Alhamdi
Tyler L Vanover
Brandon M Witte
Ruimeng Wu
Ruiqian Zhan

Grants:

Beck, Matthew J Scope EPS-0814194 NSF/EPSCoR: Supplement for Transforming Kentucky's New Economy. Beck Scope National Science Foundation 7/25/2013 - 8/31/2014

Publications

2015

Xing Huang*† and Matthew J. Beck*†‡ Department of Chemical & Materials Engineering, University of Kentucky, Lexington, Kentucky 40506, United States ‡ Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506, United States ACS Catal., 2015, 5 (11), pp 6362–6369 DOI: 10.1021/acscatal.5b01227 Publication Date (Web): September 29, 2015 Copyright © 2015 American Chemical Society
Determining the Oxidation State of Small, Hydroxylated Metal-Oxide Nanoparticles with Infrared Absorption Spectroscopy Xing Huang*,† and Matthew J. Beck*,†,‡ †Department of Chemical and Materials Engineering, University of Kentucky, Lexington, Kentucky 40506, United States ‡Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506, United States (in press)

2012

1.G. Chen, B. Sanduijav, D. Matei, G. Springholz, D. Scopece, M. J. Beck, F. Montalenti, and L. Miglio, “Formation of Ge nanoripples on vicinal Si (1 1 10): From Stranski‐Krastanow seeds to a perfectly faceted wetting layer,” Phys. Rev. Lett., in press (2012).

2011

1.Y. S. Puzyrev, T. Roy, M. J. Beck, B. R. Tuttle, R. D. Schrimpf, D. M. Fleetwood and S. T. Pantelides, “Dehydrogenation of defects and hot‐electron degradation in GaN high‐electron‐mobility transistors,” J.Appl. Phys., v. 109, art. no. 034501 (2011).

2010

1.N. Jiang, Y. Y. Zhang, Q. Liu, Z. H. Cheng, Z. T. Deng, S. X. Du, H.‐J. Gao, M. J. Beck and S. T. Pantelides. “Diffusivity control in molecule‐on‐metal systems using electric ﬁelds”, Nano Lett., v. 10, pp. 1184‐1188 (2010).
2.T. J. Pennycook, M. J. Beck, K. Varga, M. Varela, S. J. Pennycook and S. T. Pantelides, “Origin of colossal ionic conductivity in oxide multilayers: Interface induced sublattice disorder”, Phys. Rev. Lett., v. 104, art. no. 115901 (2010).

2009 - 2004

1.M. J. Beck, Y. S. Puzyrev, N. Sergueev, K. Varga, R. D. Schrimpf, D. M. Fleetwood and S. T. Pantelides, “The Role of Atomic Displacements in Ion‐Induced Dielectric Breakdown,” IEEE Trans.Nuc. Sci., v. 56, pp. 3210‐3217 (2009).
2.M. Brehm, F. Montalenti, M. Grydlik, G. Vastola, H. Lichtenberger, N. Hrauda, M. J. Beck, T. Fromherz, F. Schaffler, L. Miglio, G. Bauer. “Key role of the wetting layer in revealing the hidden path of Ge/Si(001) Stranski‐Krastanow growth onset”, Phys.Rev.B, v. 80, art. no. 205321 (2009).
3.M. J. Beck, R. D. Schrimpf, D. M. Fleetwood and S. T. Pantelides. “Disorder‐recrystallization effects in low‐energy beam‐solid interactions”, Phys. Rev. Lett., v. 100, art. no. 185502 (2008).
4.M. J. Beck, L. Tsetseris and S. T. Pantelides. “Stability and dynamics of Frenkel pairs in Silicon”, Phys. Rev. Lett., v. 99, art. no. 215503 (2007).
5.O. E. Shklyaev, M. J. Beck, M. Asta, M. J. Miksis and P. W. Voorhees. “Role of strain‐dependent surface energies in Ge/Si (100) island formation”, Phys. Rev. Lett., v. 94, art. no. 176102 (2005).
6.M. J. Beck, A. van de Walle and M. Asta. “Surface energetics and structure of the Ge wetting layer on Si (100)”, Phys.Rev.B, v. 70, art. no. 205337 (2004).

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