Simulation of any chemically reacting process requires an accurate reaction mechanism. Examples of such chemically reacting processes are Chemical Vapor Deposition (CVD), Chemical Vapor Infiltration (CVI), Atomic Layer Deposition (ALD), catalytic conversion of pollutants, and combustion. Development of thermodynamic data, reaction mechanisms, and reaction rate constants is a highly specialized field, and CFDRC's scientists and engineers have the expertise to deliver customized reaction mechanisms using computational chemistry together with reaction rate theories. We have an established, validated database of reaction mechanisms for many chemically reacting processes.

We have a proven ability to provide clients with the critical information needed to optimize existing processes; and to reduce cost and risk during process development.

CFDRC'S Publications in referred jorunals

• D. Sengupta; Does the Ring Compound [(CH3)2GaNH2]3 Form during MOVPE of Gallium Nitride? Investigations via Density Functional and Reaction Rate Theories; Journal of Physical Chemistry B.; 107, (2003) 291.
• S. Mazumder and D. Sengupta; Subgrid Scale Modeling of Heterogeneous Chemical Reactions and Transport in Full Scale Catalytic Converter, Combustion and Flame; 131, (2002) 85.
• D. Sengupta, S. Mazumder, W. Kuykendall and S.A. Lowry, Combined Ab Initio Quantum Chemistry and Computational Fluid Dynamics Calculations for Prediction of Gallium Nitride Growth, To be submitted
• S. Mazumder and D. Sengupta; A New Approach to Performing Equilibrium Surface Reaction Calculation and It's Application to Predicting Growth of Gallium Nitride; Journal of Crystal Growth, 261 (2004) 165.