arXiv subjects

Narayana Aluru

Publications and source records attributed to Narayana Aluru.

3 recordsLinked to original sources

arXiv2024

Water Isotope Separation using Deep Learning and a Catalytically Active Ultrathin Membrane

Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of heavy water from light water is difficult due to very similar physical and chemical properties between the isotopes. We show that a catalytically active ultrathin membrane (e.g., a nanopore in MoS2) can enable chemical exchange processes and physicochemical mechanisms that lead to efficient separation of deuterium from hydrogen, quantified as the D2O and deuterium separation ratio of 4.5 and 1.73, respectively. The separation process is inherently multiscale in nature with the shorter times representing chemical exchange processes and the longer timescales representing the transport phenomena. To bridge the timescales, we employ a deep learning methodology which uses short time scale ab-initio molecular dynamics data for training and extends the timescales to classical molecular dynamics regime to demonstrate isotope separation and reveal the underlying complex physicochemical processes.

physics.chem-ph↗

arXiv2020

Optimization of Solidification in Die Casting using Numerical Simulations and Machine Learning

In this paper, we demonstrate the combination of machine learning and three dimensional numerical simulations for multi-objective optimization of low pressure die casting. The cooling of molten metal inside the mold is achieved typically by passing water through the cooling lines in the die. Depending on the cooling line location, coolant flow rate and die geometry, nonuniform temperatures are imposed on the molten metal at the mold wall. This boundary condition along with the initial molten metal temperature affect the product quality quantified in terms of micro-structure parameters and yield strength. A finite volume based numerical solver is used to determine the temperature-time history and correlate the inputs to outputs. The objective of this research is to develop and demonstrate a procedure to obtain the initial and wall temperatures so as to optimize the product quality. The non-dominated sorting genetic algorithm (NSGA-II) is used for multi-objective optimization in this work. The number of function evaluations required for NSGA-II can be of the order of millions and hence, the finite volume solver cannot be used directly for optimization. Therefore, a multilayer perceptron feed-forward neural network is first trained using the results from the numerical solution of the fluid flow and energy equations and is subsequently used as a surrogate model. As an assessment, simplified versions of the actual problem are designed to first verify results of the genetic algorithm. An innovative local sensitivity based approach is then used to rank the final Pareto optimal solutions and select a single best design.

cs.CE↗

arXiv2018

Finite Volume Simulation Framework for Die Casting with Uncertainty Quantification

The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due to natural convection are modeled. Empirical relations are used to estimate the microstructure parameters and mechanical properties. The fractional step algorithm is modified to deal with the numerical aspects of solidification by suitably altering the coefficients in the discretized equation to simulate selectively only in the liquid and mushy zones. This brings significant computational speed up as the simulation proceeds. Complex domains are represented by unstructured hexahedral elements. The algebraic multigrid method, blended with a Krylov subspace solver is used to accelerate convergence. State of the art uncertainty quantification technique is included in the framework to incorporate the effects of stochastic variations in the input parameters. Rigorous validation is presented using published experimental results of a solidification problem.

math.NA↗