Dorel Moldovan
Office: 3290N PFT
(225) 578-6488

Google Scholar >

Dorel Moldovan

Professor, Mechanical Engineering
Fruehan Family Distinguished Professorship

PhD, West Virginia University (1999)


Atomistic and mesoscale modeling and simulation of materials • thin films and interfaces• nanostructured materials • biophysics • biomolecular systems •

Biographical Sketch

Dorel Moldovan is a Professor in the Department of Mechanical and Industrial Engineering at Louisiana State University. He was previously a postdoctoral research associate at Argonne National Laboratory and at Institute for Nanotechnology, Forschungszentrum Karlsruhe, Germany. He received his BS in Engineering Physics from University of Bucharest in 1989 and his MS and PhD in Physics from West Virginia University in 1996 and 1999. His research interests are in the broad area of materials physics including various surface and interfacial phenomena in membranes and biopolymers, in modeling and simulation of interfacial dynamics, phase transformation, deformation, and microstructure evolution in metals and metallic alloys. Using large-scale atomistic simulations and free energy calculations his recent research focuses on the development of molecular-level insights into structural, transport, and interfacial phenomena in biological relevant molecular systems with applications to drug development and delivery, DNA sequencing methodologies, and to advancement in lignin extraction and valorization processes. 

Key Publications

  • R. Namakian, D. Moldovan, and T. D. Swinburne, “Temperature dependence of generalized stacking fault free energy profiles and dissociation mechanisms of slip systems in Mg”, Computational Materials Science 231, 112569 (2024); DOI: 10.1016/j.commatsci.2023.112569.
  • X. Zhang, R. Namakian, A. C. Meng, D. Moldovan, and W. J. Meng, "Size-dependent tensile failure of epitaxial TiN/Cu/TiN sandwich pillar structures: A combined experimentation – Atomistic simulation study", Materials Science and Engineering A 855, 143889 (2022);
    DOI: 10.1016/j.msea.2022.143889
  • S. Kavousi, B. R. Novak, D. Moldovan, and M. A. Zaeem, “Quantitative prediction of rapid solidification by integrated atomistic and phase-field modeling”, Acta Materialia 211, 116885 (2021); DOI: 10.1016/j.actamat.2021.116885
  • R. Namakian, B. R. Novak, X. Zhang, W. J. Meng, and D. Moldovan, “A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments”, Applied Surface Science 570, 151013 (2021); DOI: 10.1016/j.apsusc.2021.151013
  • K. R. Dean, B. R. Novak, M. Moradipour, X. Tong, D. Moldovan, B. L. Knutson, S. E. Rankin, and B. C. Lynn, “Complexation of Lignin Dimers with β-Cyclodextrin and Binding Stability Analysis by ESI-MS, Isothermal Titration Calorimetry and Molecular Dynamics Simulations”, Journal of Physical Chemistry B126, 1655-1667, (2022); DOI:
  • X. Tong, B. R. Novak, S. Kavousi, and D. Moldovan, “Single Nucleotides Moving through Nanoslits Composed of Self-Assembled Monolayers via Equilibrium and Nonequilibrium Molecular Dynamics”, Journal of Physical Chemistry B125, 1259-1270 (2021); DOI: 10.1021/acs.jpcb.0c07797
  • S. Kavousi, B. R. Novak, X, Tong, and D. Moldovan, “Molecular Dynamics Simulation Study of the Positioning and Dynamics of a-Tocopherol in Phospholipid Bilayers”, European Biophysical Journal 50, 889-903 (2021); DOI: 10.1007/s00249-021-01548-y
  • X. Tong, M. Moradipour, B.R. Novak P. Kamali, S. O. Asare, B. L. Knutson, S. E. Rankin, B. C. Lyn and D. Moldovan, "Experimental and Molecular Dynamics Simulation Study of the Effects of Lignin Dimers on the Gel-to-Fluid Phase Transition in DPPC Bilayers", Journal of Physical Chemistry B, 123, 8247-8260 (2019); DOI: 10.1021/acs.jpcb.9b05525
  • P. D. Muley, J. K. Mobley, X. Tong, B. R. Novak, J. Stevens, D. Moldovan, J. Shi, and D. Boldor, “Rapid microwave-assisted biomass delignification and lignin depolymerization in deep eutectic solvents”, Energy Conversion and Management 196, 1080-1088 (2019); DOI: 10.1016/j.enconman.2019.06.070
  • K. Xia, B. R. Novak, K. M. Weerakoon-Ratnayake, S. A. Soper, D. Nikitopoulos, and D. Moldovan, “Electrophoretic transport of single DNA nucleotides through nanoslits: A molecular dynamics simulation study”, Journal of Physical Chemistry B 119, 11443-11458 (2015); DOI: 10.1021/acs.jpcb.5b02798