Kintech Lab - Intagrated Tools for Inventive Solutions

Tools and Methods

The R & D solutions provided by Kintech Lab are based on the development of a mechanistic model of a process or a material property. The parameters of the mechanistic model can be determined using fundamental data or low-level models, down to first-principles atomistic calculations. Therefore, the mechanistic models imply the integration of the different-level models, from quantum-mechanical calculations at the bottom to reactor-level models at the top, as shown in figure below  

multiscale, multiphysics, scale linking, materials design, quantum-mechanical calculations, molecular dynamics, mesoscale level, continuum models, engineering design, unit process design, mechanistic model, multi-scale modeling, multi-level, coarse-graining, atomistic modeling, R&D, research and development, scientific research, quantum-mechanical, quantum chemistry, first-principles, ab initio, molecular dynamics

At the quantum-mechanical level, Kintech Lab uses both widely spread commercial and free codes and in-house software with unique possibilities in certain fields. The set of availble tools includes ab initio codes, such as Gaussian for molecular systems and first-principles codes, such as VASP and ABINIT for solid-state systems. The in-house quantum chemical programs include a package for highly accurate calculations of excited states of small molecules and a code for heavy-atom systems with strong relativistic effects.

At the molecular dynamics level of modeling, Kintech Lab uses in-house codes that can describe a wide set of materials using different empirical and semi-empirical interatomic energy functionals. These energy functionals include many-body interatomic potentials based on bond-order and embedded-atom approaches, and a tight-binging functional with self-consistent charges. These molecular dynamics models are intended for the descripition of processes in solids and at interfaces. Moreover, these models can be combined with the dynamic kinetic Monte Carlo method to treat systems with important rare-event processes.

At the mesoscale level of modeling Kintech Lab uses a wide set of methods that can describe phase or shape transformations at this level. This set includes solid-on-solid kinetic Monte Carlo models for film deposition, cellular automata models for phase transitions, cell-removal and vertex profile simulators for etching processes, etc.

To evaluate rate constants of elementary processes, Kintech Lab uses a wide set of methods, from first-principles-based to empirical and group additivity methods, which can be used to calculate reaction rate characteristics for different types of elementary processes in the gas phase, liquid, and plasma. For the first-principles based calculations of reaction rates of elementary processes, thermodynamic properties of substances, and transport properties of multicomponent mixtures Kintech Lab uses in-house Khimera software tool.

To develop, evaluate, and reduce kinetic mechanisms for chemically reactive systems, Kintech Lab uses in-house Chemical Workbench software package.

At the level of continuum models, Kintech Lab uses a wide set of methods and tools implementing models of different levels of detail description and complexity, from zero-dimensional and one dimensional models of the Chemical WorkBench package capable of utilizing detailed information about elementary processes taking place in the system up to 3D hydrodynamic models, models of structure response, fluid-structure interaction, etc.

To model complex problems involving multiple physical phenomena, Kintech Lab develops add-ons and tools with which the results obtained at different levels of modeling can be used in 3D modeling using commercial CFD packages, such as Fluent and Ansys CFX.