Narayana R. Aluru

Shantanu Shahane, Narayana R. Aluru, Surya Pratap Vanka

This paper analyzes the effects of input uncertainties on the outputs of a three dimensional natural convection problem in a differentially heated cubical enclosure. Two different cases are considered for parameter uncertainty propagation and global sensitivity analysis. In case A, stochastic variation is introduced in the two non-dimensional parameters (Rayleigh and Prandtl numbers) with an assumption that the boundary temperature is uniform. Being a two dimensional stochastic problem, the polynomial chaos expansion (PCE) method is used as a surrogate model. Case B deals with non-uniform stochasticity in the boundary temperature. Instead of the traditional Gaussian process model with the Karhunen-Lo$\grave{e}$ve expansion, a novel approach is successfully implemented to model uncertainty in the boundary condition. The boundary is divided into multiple domains and the temperature imposed on each domain is assumed to be an independent and identically distributed (i.i.d) random variable. Deep neural networks are trained with the boundary temperatures as inputs and Nusselt number, internal temperature or velocities as outputs. The number of domains which is essentially the stochastic dimension is 4, 8, 16 or 32. Rigorous training and testing process shows that the neural network is able to approximate the outputs to a reasonable accuracy. For a high stochastic dimension such as 32, it is computationally expensive to fit the PCE. This paper demonstrates a novel way of using the deep neural network as a surrogate modeling method for uncertainty quantification with the number of simulations much fewer than that required for fitting the PCE, thus, saving the computational cost.

Bugra Yalcin, Ishan Nadkarni, Jinu Jeong et al.

We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular dynamics (AIMD) simulations, machine-learned molecular dynamics (MLMD) offers a scalable alternative, enabling the generation of force predictions at ab initio accuracy with reduced computational cost. However, despite their efficiency, MLMD simulations remain constrained by femtosecond timesteps, which limit their practicality for computing long-time averages needed for accurate density estimation. To address this, we propose a conditional denoising diffusion probabilistic model (DDPM) based quasi-continuum approach that predicts the long-time behavior of force profiles along the confinement direction, conditioned on noisy forces extracted from a limited AIMD dataset. The predicted smooth forces are then linked to continuum theory via the Nernst-Planck equation to reveal the underlying density behavior. We test the framework on water confined between two graphene nanoscale slits and demonstrate that density profiles for channel widths outside of the training domain can be recovered with ab initio accuracy. Compared to AIMD and MLMD simulations, our method achieves orders-of-magnitude speed-up in runtime and requires significantly less training data than prior works.