Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media

PoreFlow-Net: a 3D c`onvolutional neural network to predict fluid flow through porous media

(2020) Javier E. Santos et al.   ADVANCES IN WATER RESOURCES

Mesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding Mechanism

(2020) Jacob D. Durrant et al.   ACS Central Science

Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks

(2019) Max Schwarzer et al.   COMPUTATIONAL MATERIALS SCIENCE

Comprehensive comparison of pore-scale models for multiphase flow in porous media

(2019) Benzhong Zhao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

A review of phase behavior simulation of hydrocarbons in confined space: Implications for shale oil and shale gas

(2019) Xinyue Liu et al.   Journal of Natural Gas Science and Engineering

Enhancing images of shale formations by a hybrid stochastic and deep learning algorithm

(2019) Serveh Kamrava et al.   NEURAL NETWORKS

Linking Morphology of Porous Media to Their Macroscopic Permeability by Deep Learning

(2019) Serveh Kamrava et al.   TRANSPORT IN POROUS MEDIA

Adaptive resolution molecular dynamics technique: Down to the essential

(2018) Christian Krekeler et al.   JOURNAL OF CHEMICAL PHYSICS

Lattice Boltzmann simulations of liquid CO 2 displacing water in a 2D heterogeneous micromodel at reservoir pressure conditions

(2018) Yu Chen et al.   JOURNAL OF CONTAMINANT HYDROLOGY

Accelerated scale-bridging through adaptive surrogate model evaluation

(2018) Kenneth W. Leiter et al.   Journal of Computational Science

Advancing Graph-Based Algorithms for Predicting Flow and Transport in Fractured Rock

(2018) H. S. Viswanathan et al.   WATER RESOURCES RESEARCH

Quantifying Topological Uncertainty in Fractured Systems using Graph Theory and Machine Learning

(2018) Gowri Srinivasan et al.   Scientific Reports

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

(2018) Jens Wehner et al.   Journal of Chemical Theory and Computation

Multiscale simulations for entangled polymer melt spinning process

(2017) Takeshi Sato et al.   JOURNAL OF NON-NEWTONIAN FLUID MECHANICS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

(2017) Juan R. Perilla et al.   Nature Communications

Physics-informed machine learning approach for reconstructing Reynolds stress modeling discrepancies based on DNS data

(2017) Jian-Xun Wang et al.   Physical Review Fluids

Measurements and Modeling of Gas Adsorption on Shales

(2016) Pongtorn Charoensuppanimit et al.   ENERGY & FUELS

Pore-scale simulation of shale gas production considering the adsorption effect

(2016) Jianlin Zhao et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Investigation of methane adsorption and its effect on gas transport in shale matrix through microscale and mesoscale simulations

(2016) Zhong-Zhen Li et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Confinement-Induced Supercriticality and Phase Equilibria of Hydrocarbons in Nanopores

(2016) Sheng Luo et al.   LANGMUIR

Understanding hydraulic fracturing: a multi-scale problem

(2016) J. D. Hyman et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Shale gas and non-aqueous fracturing fluids: Opportunities and challenges for supercritical CO 2

(2015) Richard S. Middleton et al.   APPLIED ENERGY

Distributed Database Kriging for Adaptive Sampling (D2KAS)

(2015) Dominic Roehm et al.   COMPUTER PHYSICS COMMUNICATIONS

Oil adsorption in shale nanopores and its effect on recoverable oil-in-place

(2015) Sen Wang et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Spatial adaptive sampling in multiscale simulation

(2014) Bertrand Rouet-Leduc et al.   COMPUTER PHYSICS COMMUNICATIONS

Adaptive machine learning framework to accelerateab initiomolecular dynamics

(2014) Venkatesh Botu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Multiscale Modeling for Polymeric Flow: Particle-Fluid Bridging Scale Methods

(2013) Takahiro Murashima et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

An online parameter and property database for the TraPPE force field

(2013) Becky L. Eggimann et al.   MOLECULAR SIMULATION

Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube

(2013) Alessandro Siria et al.   NATURE

Direct observation of stick-slip movements of water nanodroplets induced by an electron beam

(2012) U. M. Mirsaidov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Geochemical evidence for possible natural migration of Marcellus Formation brine to shallow aquifers in Pennsylvania

(2012) Nathaniel R. Warner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Capillarity at the nanoscale

(2010) Joost W. van Honschoten et al.   CHEMICAL SOCIETY REVIEWS

Lattice-Boltzmann Method for Complex Flows

(2009) Cyrus K. Aidun et al.   Annual Review of Fluid Mechanics

Pressurized Liquid in Nanopores: A Modified Laplace-Young Equation

(2009) Yu Qiao et al.   NANO LETTERS

Seven challenges for nanomedicine

(2008) Wendy R. Sanhai et al.   Nature Nanotechnology

GPU Computing

(2008) J.D. Owens et al.   PROCEEDINGS OF THE IEEE