Farajian Group

Deformation and failure of metals, alloys, and ceramics are of utmost importance in applications such as aerospace engineering. Simulations provide accurate description of processes in these materials. In particular, ab initio energy barriers and diffusion properties can be determined. These lead to prediction of failure and strengthening mechanisms.

J. Mater. Eng. Perform. (2024)

Acta Materialia 222, 117357 (2022)

Phys. Rev. Materials 3, 033605 (2019)  

Thermodynamic analysis is essential for analyzing atomistic processes at physically relevant temperatures and length scalesfor many applications. Multiscale determination of different contributions to free energy, including entropy and internal energy, that is based on atomic description of the system has unique advantages compared to other approximations (e.g. continuum).   

Phys. Chem. Chem. Phys. 21, 1761 (2019)

Engineering materials at the atomic and molecular scales can have significant effects on energy harvesting such as thermoelectric and photovoltaic applications. Quantum confinement effects in low-dimensional nanomaterials can enhance their efficiency.

Phys. Status Solidi B, 2400149 (2024)

J. Phys. Chem. C, 122, 8843 (2018) 

Given the current status of graphene, a unique 2D material, and its applications, exploring methods of graphene mass-production is of paramount importance. Direct exfoliation of graphene from graphite, without the unwanted effects of oxidation and/or intercalation, provides large amounts of defect-free graphene nanoplatelets. Suitable surfactant choice is crucial for this purpose. Understanding the exfoliation process at the atomic/molecular scale is essential for production optimization.

Phys. Chem. Chem. Phys. 21, 1761 (2019)

J. Phys. Chem. C. 114, 21083 (2010)

Nanostructured materials provide the possibility of engineering material properties at nanometer length scale. This can be utilized to solve outstanding technological  problems in various fields. Electronic and thermal transports at the nanometer scale are significantly affected by quantum effects. Quantum transport studies are used to design and characterize materials for, e.g., nanoelectronic and thermal management application.

Appl. Phys. Lett. 109, 173102 (2016)

Thin Solid Films 499, 269 (2006)

Phys. Rev. Lett. 82, 5084 (1999)

As shrinking size of electronic components causes them to have nanometer length scales, transport properties (both electronic and thermal) are governed by the quantum mechanics. Of special interest are the finite temperature effects and electron-phonon interactions.

Nano Research 7, 945 (2014)

RSC Adv. 4, 2346 (2014)

J. Phys. Chem. C. 117, 12815 (2013)

J. Phys.: Condens. Matter 23, 075301 (2011)

Nanotechnology 20, 015201 (2009)

J. Chem. Phys. 127, 024901 (2007)

Thin Solid Films 499, 269 (2006)

Nanotube Electronics; Physical Review Focus, June 22, 1999

Nanostructured fluids possess novel characteristics and immense potentials. Controlling phase transition in nanostructured fluids is a key to their application. Phase transition in nanotube suspensions, e.g., can be controlled by applying electric field. A wide range of applications can be considered, for example  superior dampers, heat and charge transfer , as well as cancer therapy. 

Phys. Rev. B 77, 205432 (2008)

When the unique electronic and transport properties of nanoscale systems are combined with their affinity for various molecules, nanosensor functionality will be the natural result. Changes in electronic transport properties of nanotubes as a result of gas molecules adsorption, e.g., are shown to provide superior sensor potentials.

Nano Research 7, 945 (2014)

RSC Adv. 4, 2346 (2014)

J. Phys. Chem. C. 117, 12815 (2013)

J. Phys.: Condens. Matter 25, 115303 (2013)

Appl. Phys. Lett. 92, 022103 (2008)

Hydrogen-containing nanocages provide novel solutions to the hydrogen storage problem, which is essential in using hydrogen as a renewable and clean source of energy. Simulating the properties of such systems requires accurate electronic structure and molecular dynamics methods. 

Nano Lett. 8, 767 (2008)

Cover feature of Nano Letters, March 2008 issue, March 12, 2008

Featured in Nanowerk Nanotechnology Portal, Oct. 19, 2007

Featured in EurekAlert, March 20, 2008

Mechanical properties of nanometer scale systems exhibit unique features which can  be exploited for novel applications. Seamless and reversible bending of systems such as nanotubes can be used together with their transport properties in order to design 

nanoelectromechanical sensors and switches.

J. Phys.: Condens. Matter 25, 115303 (2013)

Physica E 22, 675 (2004)

Phys. Rev. B 67, 205423 (2003)

Incorporating nanoparticles, nanotubes, nanoribbons, etc. within material matrices can significantly enhance their mechanical, transport and optical properties. Same kinds of significant changes occur in nanoscale systems when they are doped with individual atoms and ions or with atomic clusters. Applications include diverse fields such as nanomedicine, nanosensors, nanoelectronics, etc.

Pharmaceutics 16, 887 (2024)

J. Phys. Chem. C. 116, 22916 (2012)

Chem. Phys. Lett. 511, 101 (2011)

Phys. Rev. B 78, 155427 (2008)

Phys. Rev. B 68, 075410 (2003)

J. Chem. Phys. 111, 2164 (1999)

Featured in the front page of Japanese newspaper Nikkan Kogyo Shimbun (Business and Technology), Nov. 21, 2001

Some of the most important processes which occur in nature or in labs are activated; i.e., they do not proceed without an activating force, as the reactants and products are separated by an energy barrier. Simulating such physical and chemical processes requires especial considerations, to effectively map their minute/hour time scales to the femtosecond/picosecond domain of accurate molecular dynamics studies.

Acta Materialia 222, 117357 (2022)

J. Chem. Phys. 115, 6401 (2001)