Welcome to the website of the Laboratory of Computational Engineering of Nanomaterials, led by Tahir Çağın in the Department of Chemical Engineering at Texas A&M University. Our group is interested in studying wide range of materials using state of the art multiscale modeling and simulation methods to understand the properties, behavior and engineering performance as a function chemical constitutions, composition and nano- or micro-structure which results from particular processing condition and path. Our ultimate objective is to use theory and simulation approach to improve the engineering performance of materials and materials systems used in advanced technological applications. Using the first principles based multiscale simulation hierarchy we study especially the (multi-)functional nanostructured materials with usable chemical, electronic, magnetic, optical, thermo-mechanical and/or transport properties.

Our research interests span a broad range of subjects, some of which are ....

Computational Materials Science and Nanotechnology
Functional and Active Materials for Devices and Sensors
Surface and interface properties of materials
Nano-mechanics,nano-tribology
Process modelling for nanostructured materials
Energy, mass and momentum transport at nanoscale
Development and application of multiscale simulation methods for metals, alloys, polymers, biopolymers, dendrimers, and composites

The computational methods employed in our studies include: ab initio quantum chemistry (eg. GAUSSIAN), density functional theory (VASP, ABINIT, QUEST, CRYSTAL), tight binding approaches, molecular dynamics and monte carlowith various interaction potentials (LAMMPS, MOLDY, MPIsim, GULP, MST, ReaxFF, in house developed parallel programs for metals, ceramics and coarse grain models)