4 citations · 9 across the 13 of their papers we have counts for
13 papers
An Agentic Orchestration of Atomistic Simulations
Rahul Somasundaram, Adela Habib, Khanh Dang +12
Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agen…
Physics-informed reservoir characterization from bulk and extreme pressure events with a differentiable simulator
Harun Ur Rashid, Mingxin Li, Aleksandra Pachalieva +2
Accurate characterization of subsurface heterogeneity is challenging but essential for applications such as reservoir pressure management, geothermal energy extraction and CO,…
Out-of-distribution transfer of PDE foundation models to material dynamics under extreme loading
Mahindra Rautela, Alexander Most, Siddharth Mansingh +9
Most PDE foundation models are pretrained and fine-tuned on fluid-centric benchmarks. Their utility under extreme-loading material dynamics remains unclear. We benchmark out-of-dis…
Differentiable multiphase flow model for physics-informed machine learning in reservoir pressure management
Harun Ur Rashid, Aleksandra Pachalieva, Daniel O'Malley
Accurate subsurface reservoir pressure control is extremely challenging due to geological heterogeneity and multiphase fluid-flow dynamics. Predicting behavior in this setting reli…
A Foundation Model for Material Fracture Prediction
Agnese Marcato, Aleksandra Pachalieva, Ryley G. Hill +14
Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet,…
Developing a Foundation Model for Predicting Material Failure
Agnese Marcato, Javier E. Santos, Aleksandra Pachalieva +10
Understanding material failure is critical for designing stronger and lighter structures by identifying weaknesses that could be mitigated. Existing full-physics numerical simulati…
Online learning of quadratic manifolds from streaming data for nonlinear dimensionality reduction and nonlinear model reduction
Paul Schwerdtner, Prakash Mohan, Aleksandra Pachalieva +3
This work introduces an online greedy method for constructing quadratic manifolds from streaming data, designed to enable in-situ analysis of numerical simulation data on the Petab…
Learning the Factors Controlling Mineralization for Geologic Carbon Sequestration
Aleksandra Pachalieva, Jeffrey D. Hyman, Daniel O'Malley +2
We perform a set of flow and reactive transport simulations within three-dimensional fracture networks to learn the factors controlling mineral reactions. CO mineralization req…
Computationally Efficient and Error Aware Surrogate Construction for Numerical Solutions of Subsurface Flow Through Porous Media
Aleksei G. Sorokin, Aleksandra Pachalieva, Daniel O'Malley +3
Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between inj…
Impact of artificial topological changes on flow and transport through fractured media due to mesh resolution
Aleksandra A. Pachalieva, Matthew R. Sweeney, Hari Viswanathan +3
We performed a set of numerical simulations to characterize the interplay of fracture network topology, upscaling, and mesh refinement on flow and transport properties in fractured…
Physics-informed machine learning with differentiable programming for heterogeneous underground reservoir pressure management
Aleksandra Pachalieva, Daniel O'Malley, Dylan Robert Harp +1
Avoiding over-pressurization in subsurface reservoirs is critical for applications like CO2 sequestration and wastewater injection. Managing the pressures by controlling injection/…
Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particles
Aleksandra Pachalieva, Alexander J. Wagner
The molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive…
Non-Gaussian distribution of displacements for Lennard-Jones particles in equilibrium
Aleksandra Pachalieva, Alexander J. Wagner
Most meso-scale simulation methods assume Gaussian distributions of velocity-like quantities. These quantities are not true velocities, however, but rather time-averaged velocities…