Abu Asaduzzaman, Ph.D.

Abu Asaduzzaman, Ph.D.
Assistant Professor of Chemistry, Science, Engineering, & Technology
Office Phone
Office Location
Science and Technology Building, TL176
777 West Harrisburg Pike
Middletown, PA 17057
Research Interests

My research interest is based on the application of quantum-chemical methods to decipher materials properties and their inter-dependency on compositional and structural arrangements and to understand reaction mechanisms of the naturally occurring processes and processes involved in the technological applications.

My current research projects:

Adsorption mediated water delivery mechanism into the Earth

Isotope fractionation in minerals

Transportation of mercury in the environment

Carbon dioxide sequestration by porous materials

Publications

Abu Md. Asaduzzaman, Karla Schmidt-D'Aloisio, Yi Dong and Michael Springborg “Properties of polythiophene and related conjugated polymers: a density-functional study”, Phys. Chem. Chem. Phys. 2005, 7, 2714

Abu Md. Asaduzzaman and Michael Springborg “Structural and electronic properties of Au, Pt and their bimetallic nanowires”, Phys. Rev. B 2005, 72, 165422. *also published in the Virtual Journal of Nanoscale Science and Technology 2005, 12, Issue 18

Abu Md. Asaduzzaman and Michael Springborg “Structural and electronic properties of Si/Ge nanoparticles”, Phys. Rev. B 2006, 74, 165406. *also published in the Virtual Journal of Nanoscale Science and Technology 2006, 14, Issue 17

Abu Md. Asaduzzaman and Michael Springborg “Electronic properties of Ge–Si nanoparticles”, Eur. Phys. J.: D 2007, 43, 213

Abu Md. Asaduzzaman and Peter KrÜger “Adsorption and diffusion of a molybdenum atom on the TiO2(110) surface: A first principle study”, Phys. Rev. B 2007, 76, 115412. *also published in the Virtual Journal of Nanoscale Science and Technology 2007, 16, Issue 13

Abu Md. Asaduzzaman and Peter KrÜger “Adsorption and cluster growth of vanadium on TiO2(110) studied by density-functional theory”, J. Phys. Chem. C 2008, 112, 4622

M. Springborg, Y. Dong, V.G. Grogoryan, V. Tevekeliyska, D. Alamanova, E. Kasabova, S. Roy, J.-O. Joswig and A. M. Asaduzzaman “Theoretical studies of structural, energetics and electronic properties of clusters”, Z. Phys. Chem. 2008, 222, 387

Abu Md. Asaduzzaman and Peter KrÜger “Adsorption of 3d transition elements on a TiO2(110) surface”, J. Phys. Chem. C 2008, 112, 19616

S. H. Baker, A. M. Asaduzzaman, M. Roy, S. J. Gurman, C. Binns, J. A. Blackman and Y. Xie “Atomic structure and magnetic moments in cluster-assembled nanocomposite Fe/Cu Films”, Phys. Rev. B 2008, 78, 014422

Abu Md. Asaduzzaman and Georg Schreckenbach “Computational study of ground state properties of iodine and polyiodide ions”, Theor. Chem. Acc. 2009, 122, 119

Mohammad A. K. Khan, Abu Md. Asaduzzaman, G. Schreckenbach and Feiyue Wang “Synthesis, Characterization and Structures of Methylmercury Complexes with Selenoamino Acids”, Dalton Trans. 2009, 5766

Abu Md. Asaduzzaman, Mohammad A. K. Khan, Feiyue Wang and Georg Schreckenbach “Computational Studies of Structural, Electronic, Spectroscopic and Thermodynamic Properties of Methylmercury-Amino Acid Complexes and their Se Analogues”, Inorg. Chem. 2010, 49, 870

Abu Md. Asaduzzaman and George Schreckenbach “Adsorption of Na and Hg on ice(Ih) surface: A density-functional theory”, J. Phys. Chem. C 2010, 114, 2941

C. H. Hu, A. M. Asaduzzaman and G. Schreckenbach “Computational Studies of the Interaction Between Ruthenium Dyes and X- and X2, X = Br, I, At. Implications for Dye-Sensitized Solar Cells”, J. Phys. Chem. C 2010, 114, 15165

Abu Md. Asaduzzaman and Georg Schreckenbach “Computational Studies on the Interactions Among Redox Couples, Additives and TiO2: Implications for Dye-Sensitized Solar Cells”, Phys. Chem. Chem. Phys. 2010, 12, 14609

Abu Md. Asaduzzaman and John. A. Blackman “Magnetism in binary and encapsulated Co-Mn clusters”, Phys. Rev. B 2010, 82, 134417. *also published in the Virtual Journal of Nanoscale Science and Technology 2010, 22, Issue 17

C Binns, N Domingo, A M Testa, D Fiorani, K N Trohidou, M Vasilakaki, J A Blackman, A M Asaduzzaman, S Baker, M Roy and D Peddis “Interface exchange coupling in Co nanoparticles dispersed in a Mn matrix”, J. Phys.: Condens. Matter 2010, 22, 436005

Abu Md. Asaduzzaman and Peter KrÜger “A First Principles Study on Charge Dependent Diffusion of Point Defects in Rutile TiO2”, J. Phys. Chem. C 2010, 114, 19649

Abu Md. Asaduzzaman and Georg Schreckenbach “Degradation Mechanism of Methyl Mercury Selenoamino Acid Complexes: A Computational Study”, Inorg. Chem. 2011, 50, 2366

Abu Md. Asaduzzaman and Georg Schreckenbach “The Chalcogenophilicity of Mercury”, Inorg.Chem. 2011, 50, 3791

Abu Md. Asaduzzaman and Georg Schreckenbach “Interactions of I- and I3- with TiO2: Implications For Dye-Sensitized Solar Cells”, Theor. Chem. Acc. 2011, 129, 199

Abu Md. Asaduzzaman and Georg Schreckenbach “Interactions of the N3 Dye with the Iodide Redox Shuttle: Quantum Chemical Mechanistic Studies of the Dye Regeneration in Dye-Sensitized Solar Cells”, Phys. Chem. Chem. Phys. 2011, 13, 15148

Q. J. Pan, S. O. Odoh, A. M. Asaduzzaman, G. Schreckenbach “Adsorption of Actinyl Species onto the Rutile (110) Surface: A Periodic Density Functional Theory Study”, Chem. Eur. J. 2012, 18, 1458

Abu Md. Asaduzzaman, Feiye Wang, Georg Schreckenbach “Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)”, J. Phys. Chem. C 2012, 116, 5151

Abu Md. Asaduzzaman, Guy A. G. Chappellaz, Georg Schreckenbach “Relationship between Dye-Iodine Binding and Cell Voltage in Dye-Sensitized Solar Cells: A Quantum-Mechanical Look”, J. Comp. Chem. 2012, 33, 2492

A. M. Asaduzzaman and K. Muralidharan “Chemical Pathways and Mechanisms of Water Adsorption on Olivine Grains: Evidence of Wet Accretion of Earth”, Meteoritics Planet. Sci. 2012, 47, A35-A436 (5081)

A. M. Asaduzzaman, K. Muralidharan, K. Runge, T. Zega “First Principles Investigation of Adsorption of Organic Molecules on Planetary Materials” Meteoritics Planet. Sci. 2012, 47, A35-A436 (5397)

Abu Md. Asaduzzaman, Slimane Laref, P.A. Deymier, Keith Runge, H-P. Cheng, Krishna Muralidharan, M.J. Drake “Evidence for wet accretion of Earth: First-principles investigations of water adsorption on forsterite grains”, Phil. Trans. R. Soc. A 2013, 371, 20110582

Luca Vattuon, Marco Smerieri, Letizia Savio, Abu Md Asaduzzaman, Krishna Muralidharan, Michael J. Drake, Mario Rocca “Accretion Disk Origin of Earth's Water”, Phil. Trans. R. Soc. A 2013, 371, 20110585

Slimane Laref, Jiangrong Cao, Abu Asaduzzaman, Keith Runge, Pierre Deymier, Richard Ziolkowski, Mamoru Miyawaki, and Krishna Muralidharan “Size-dependent permittivity and intrinsic optical anisotropy of nanometric gold thin films: a density functional theory study”, Optics Express 2013, 21, 11827

S. Laref, A.M. Asaduzzaman, W. Beck, P.A. Deymier, K. Runge, L. Adamowicz, K. Muralidharan “Characterization of graphene–fullerene interactions: Insights from density functional theory”, Chem. Phys. Lett. 2013, 582, 115

A. M. Asaduzzaman, T. Z. Zega, S. Laref, K. Runge, P. A. Deymier, K. Muralidharan “A computational investigations for adsorption of organics on mineral surfaces: Implications for organics delivery in the early solar system”, Earth Planet. Sci. Lett. 2014, 408, 355

Abu Md Asaduzzaman, Derek Wasylenko, Curtis Berlingutte, Georg Schreckenbach “Substitution Effects on the Water Oxidation of Ruthenium Catalysts: A Quantum-Chemical Look”, J. Phys. Chem. C. 2015, 119, 242

Abu Asaduzzaman, Krishna Muralidharan, Jibamitra Ganguly “Incorporation of water into olivine during nebular condensation: Insights from Density functional theory and thermodynamics, and implications for phyllosilicate formation and terrestrial water inventory”, Meteoritics Planet. Sci. 2015, 50, 578. http://www.psrd.hawaii.edu/CosmoSparks/May15/adsorption-olivines.html

Abu Asaduzzaman, Keith Runge, Krishna Muralidharan, P. D. Deymier, Lianyang Zhang “Energetics of Substituted Polyhedral Oligomeric Silsesquioxanes: A DFT Study”, MRS Communications, 2015, 5, 519

Mohammad Rafat Sadat, Stefan Bringuier, Krishna Muralidharan , Keith Runge, Abu Asaduzzaman, Lianyang Zhang “An atomistic characterization of the interplay between composition, structure and mechanical properties of amorphous geopolymer binders”, J. Non-Cryst. Solid 2016, 434, 53

Abu Asaduzzaman, Keith Runge, P. A. Deymier and Krishna Muralidharan “The role of aluminum substitution on the stability of substituted polyhedral oligomeric silsesquioxanes”, Z. Phys. Chem. 2016, 230, 1005-1014

Diana Bolser, Thomas Zega, Abu Asaduzzaman, Stefan Bringuier, Steven Simon, Lawrence Grossman, Michelle S. Thompson, and Kenneth J. Domanik “Microstructural analysis of Wark-Lovering Rims in the Allende and Axtell CV3 chondrites: Implications for high-temperature nebular processes”, Meteoritics Planet. Sci. 2016, 51, 1-14

Mohammad Rafat Sadat, Stefan Bringuier, Abu Asaduzzaman, Krishna Muralidharan, and Lianyang Zhang “A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders”, J. Chem. Phys. 2016, 145, 134706

Abu Asaduzzaman and Jibamitra Ganguly, “Hydrogen Isotope Fractionation in the Epidote–Hydrogen and Epidote–Water Systems: Theoretical Study and Implications”, ACS Earth Space Chem. 2018, DOI: 10.1021/acsearthspacechem.8b00076

Education

Ph.D. in Physical-Theoretical Chemistry (University of Saarland)

M.Sc. in Chemistry (Dhaka University)

B.Sc. in Chemistry (Dhaka University)