Computational Materials Physics Group

Department of Physics, The University of Akron

Alper Buldum

Assoc. Professor

Department of Physics (main dept.)

Department of Chemistry

Integrated Bioscience Program

The University of Akron

email: buldum at

Over 1600+ ISI citations, H-index=19

Current CV

Other Group Members:

Gulcin Tetiker (Graduate Student)

Lawrenzo Moses (Graduate Student)

Andy Simpson (Graduate Student)

Gihan Panapiyiya (Graduate Student)

Charles Barr (Graduate Student)

Michael Avon (former graduate student)

Laxmi Subedi (former graduate student)


Advanced Materials for Energy Storage: 


Recently, graphene and graphene-based nanocomposites attracted great interest for energy storage applications such as
rechargeable Li-ion batteries and supercapacitors. We perform first-principles density functional theory calculations
graphene based compounds for energy storage. Please see A. Buldum and G. Tetiker, J. Applied Physics, 113, 154312 (2013).


    Advanced Materials for Energy Conversion:


    Hierarchical structures in organic electronics is a rapidly developing field, however, it requires understanding atomic structure, electronic
   structure and property relationships.  Recently, we perform investigations on
p-conjugated molecules and their supramolecular structures.
   Computational design of novel molecular  nanowires  for organic solar cells is carried out.

Structure and Physical Properties of Graphene Nanocomposites:


High-performance graphene based nanocomposites consisting graphene and small molecules, polymers, inorganic nanowires or
nanoparticles are new, novel materials with various potential applications. We investigate their morphology, mechanical, electronic
and transport properties.

Adhesion and Friction at the Nanoscale:


  Our current investigations are on adhesion and friction of bio-mimetic materials. We have performed large scale classical
molecular dynamics simulations of very long carbon  nanotubes on surfaces and a manuscript is under preparation. 
A multiscale modeling approach is being developed.

Multiscale Modeling of Biosystems and Biomaterials:


We created a multiscale modeling approach to study biofilms in the lungs and drug delivery to these biofilms.
An NIH proposal was funded and new NIH proposal is pending. We wrote a Monte-Carlo simulation program which contains a model that
describes the nutrient and biomass as discrete particles. Diffusion of the nutrient, consumption of the nutrient by microbial particles, and growth and
decay of microbial particles are simulated using stochastic processes.
The results are presented at the annual APS March meeting and a manuscript is under preparation.

Another project we work on is electron flow in acid mine drainage induced sediments. In this project, a multiscale physical modeling of
electron transfer processes in a biogeochemical system is created to support and supplement experimental examinations.
It also includes modeling microbial fuel cells. We are collaborating with Prof. John Senko from department of geosciences.
An NSF proposal is funded.


Grant support from NSF, NSF-NIRT, NSF/NIH, Honda R&D,

Ohio Dept. of Development-Third Frontier

Current Courses: Physics 698: Introduction to Nanoscience and Nanotechnology