Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks

A Physics-Informed Neural Network (PINN) was developed to solve the complex Navier-Stokes (N-S) equations for multiphase flow measurement including flowrates of individual phases in the multiphase mixture, and phase ratios. The results were compared against a mathematical based multiphase flow measurement approach and validated through a controlled loop test using oil, water, and gas. The PINN embeds fundamental fluid dynamics principles into its learning process, ensuring that the neural network adheres to the governing physical laws of motion, continuity, and conservation. Unlike traditional neural networks that rely solely on data-driven learning, PINNs incorporate fluid dynamics driven differential equations, to enhance model accuracy and reliability. This study evaluates the accuracy, efficiency, and repeatability of PINNs by comparing their results against traditional mathematical-based multiphase flow measurement (MPFM) technology and controlled test cases. The developed PINN successfully solved the Navier- Stokes (N-S) equations in their closest approximation to the original form, with minimal assumptions and simplifications, to estimate multiphase flow rates, integrating fundamental fluid dynamics principles into its learning process. The results demonstrated that the PINN-based approach achieved accuracy comparable to traditional mathematical multiphase flow measurement (MPFM) technologies, while significantly improving computational efficiency. During controlled loop tests with oil, water, and gas, the PINN model consistently captured flow dynamics with high precision, validating its effectiveness under real-world conditions. Moreover, the PINN method exhibited strong generalization capabilities, adapting to various flow regimes without the need for extensive empirical calibration. Compared to conventional MPFM technologies, PINN reduced reliance on predefined correlations and offered greater adaptability to changing fluid properties. The repeatability of results confirmed the model's reliability, positioning PINNs as a promising alternative for complex multiphase flow measurement applications. These findings highlight the potential of PINNs as an innovative, physics-guided, and data-efficient solution, effectively bridging the gap between traditional physics-based methods and modern machine learning techniques. This paper presents an innovative application of Physics-Informed Neural Networks (PINNs) for multiphase flow measurement, offering a data-driven yet physics-guided alternative to traditional mathematical MPFM technologies. By embedding fundamental physical laws into the neural network training process, the proposed approach enhances accuracy, computational efficiency, and adaptability, while minimizing reliance on extensive empirical calibration. This advancement significantly improves real-time flow monitoring, equipping practicing engineers with a more reliable, data-efficient, and scalable solution for complex multiphase flow measurement in industrial applications.

As Li-ion batteries become more essential in today's economy, tools need to be developed to accurately and rapidly diagnose a battery's internal state-of-health. Using a Li-ion battery's (high-rate) voltage response, it is proposed to determine a battery's internal state through Bayesian calibration.However, Bayesian calibration is notoriously slow and requires thousands of model runs. To accelerate parameter inference using Bayesian calibration, a surrogate model is developed to replace the underlying physics-based Li-ion model. Developing a surrogate model for rapid Bayesian calibration analysis is discussed for both the single particle model (SPM) and the pseudo two-dimensional (P2D) model.Surrogate models are constructed using physics-informed neural networks (PINNs) that encode the influence of internal properties on observed voltage responses. In practice, a neural network can be trained by: 1) using simulation results of the physics-based model (i.e., a data-loss approach); 2) using the residuals of the governing equations themselves (i.e., a physics-loss approach); or 3) using a combination of simulation results and governing equation residuals. In the present work, PINNs are developed using a variety of training losses and neural network architectures. In this analysis, it is shown that a PINN surrogate model can be reliably trained with only physics-informed loss. However, using a coupled data-informed and physics-loss approach produced the most accurate PINNs. Figure~\\ref{fig:spm_2d} illustrates the absolute relative errors of trained PINN networks using several different training losses and neural network architectures.After determining a consistent training strategy for both the SPM and P2D PINN surrogate models, the PINNs are extended to determine additional internal state-of-health parameters. As more and more parameters were introduced, the PINN training suffered from ``the curse of dimensionality", which was mitigated by using a hierarchical training approach (where a PINN trained with fewer variable model parameters was used to train a PINN with more variable model parameters).Next, the high-dimensionality PINN surrogates are then integrated into Bayesian calibration schemes to identify internal Li-ion battery properties from experimentally measured voltages. Interpreting the high-dimensional parameter posteriors is discussed with respect to model error, parameter prior choices, and experimental errors. Figure 1

In recent engineering applications using deep learning, physics-informed neural network (PINN) is a new development as it can exploit the underlying physics of engineering systems. The novelty of PINN lies in the use of partial differential equations (PDE) for the loss function. Most PINNs are implemented using automatic differentiation (AD) for training the PDE loss functions. A lesser well-known study is the use of finite difference method (FDM) as an alternative. Unlike an AD based PINN, an immediate benefit of using a FDM based PINN is low implementation cost. In this paper, we propose the use of finite difference method for estimating the PDE loss functions in PINN. Our work is inspired by computational analysis in electromagnetic systems that traditionally solve Laplace’s equation using successive over-relaxation. In the case of Laplace’s equation, our PINN approach can be seen as taking the Laplacian filter response of the neural network output as the loss function. Thus, the implementation of PINN can be very simple. In our experiments, we tested PINN on Laplace’s equation and Burger’s equation. We showed that using FDM, PINN consistently outperforms non-PINN based deep learning. When comparing to AD based PINNs, we showed that our method is faster to compute as well as on par in terms of error reduction.

3D concrete printing (3DCP) is an innovative construction method that extrudes cementitious materials layer-by-layer to fabricate building components based on a digital model. 3DCP has gained increasing adoption globally for projects like buildings, bridges, retaining walls, and stormwater management systems. However, 3DCP places stringent demands on the rheological properties of the printable cementitious materials. Rheology is critical for the flow and buildability of fresh concrete during extrusion. The mixture must have a low yield stress for pumping, moderate viscosity to hold its shape after deposition, minimal bleeding and segregation of aggregates, as well as responsive rheology that can transition from fluid to solid state as layers are printed sequentially. In this dissertation, we aim to solve the challenges mentioned above including: (1) accurate and efficient quantification of rheological and thixotropic properties of cementitious materials, (2) evaluation of flow behavior of fresh concrete during extrusion. Using traditional experimental methods to evaluate rheological properties of cement paste is labor-intensive and time-consuming. Numerical simulations like Finite Element Method (FEM) or Computational Fluid Dynamics (CFD) can help increase the speed of finding the most suitable material for 3DCP. However, these simulation methods are costly in computing power, making them less desirable for simulating the dynamic and complex process of 3DCP. Moreover, mesh-based approaches are not suitable for complex geometries as the mesh generation would be challenging with curved boundaries, small features, holes or thin regions. Physics-Informed Neural Network (PINN) is introduced in the work as an innovative solution to simulate and model the whole process of 3DCP. It can leverage the flexibility and computational efficiency of data-based neural networks, which can accelerate the learning and convergence speed. At the same time, Partial Differential Equations (PDEs) would be embedded in the network structure to increase the accuracy of its prediction. The integrated governing physical laws can help the neural network understanding the underlying physics of the 3DCP process, potentially increasing the accuracy and reliability of simulations. A significant part of the research is dedicated to understanding the rheological and thixotropic behavior of cementitious materials, which is critical for the material design in 3DCP. We developed a Rheology-informed Neural Network, RheologyNet, where we embedded the rheological constitutive laws into the loss function. These physical laws can help the network focus on simulating the rheological properties of cementitious materials. Moreover, a thixotropic evaluation system has been established based on the proposed model to evaluate the thixotropic property of cement paste. This study is presented in Chapter 2. Then, we proposed a Navier-Stokes Informed Neural Network (NSINN) to study the flow behavior of cement paste in the 3DCP barrel and nozzle since it involves complicated Multiscale or Multiphysics behaviors, such as anisotropy and non-uniform shear rate distribution. The Navier Stokes Equation and the rheological constitutive equations are coupled and embedded into the NSINN architecture to simulate the flow behavior in the barrel during 3D-printing extrusion process. This approach demonstrates the potential of PINNs to provide high-accuracy simulations of velocity and pressure fields in a computationally efficient manner compared to traditional mesh-based models. Also, we used the NSINN to learn the relationship between the nozzle size and the printing quality. The details of the study are presented in Chapter 3. At last, a multi-subnetwork PINN architecture (MultiSubPINN) is proposed to address the limitations of traditional PINNs. This is because traditional PINNs used Fully-connected Neural Network (FNN) as main bone. It has problems like different outputs must share parameters within the network structure. However, this parameter sharing nature might lead to potential errors and decrease the model performance. The main architecture of this network is consisted of multiple separated sub-networks and the loss function of each sub-network is calculated separately to update the parameters in each sub-network. By doing this, we can ensure that the optimization for one output doesn't negatively impact others, therefore providing a more flexible, scalable, and potentially more accurate alternative for the evaluation. Besides, using randomly distributed training points in the computational domain for PINNs is a common way. However, many physical problems exhibit non-uniform behavior, with certain regions of the domain having more complex dynamics or sharper gradients than others. Randomly distributed training points might not adequately capture these regions, leading to a model that misrepresents the underlying physics in critical areas. We proposed a Physical-based sampling strategy to optimize the training of the PINNs. This study is presented in Chapter 4. In summary, this dissertation has established a new platform that is enabled by interpretable NN to accurately quantify cement paste’s rheological properties and simulate the flow behavior of 3D concrete printing process. The findings suggest that PINNs can not only improve the efficiency and accuracy of simulations but also provide a more profound understanding of the material behaviors and process dynamics critical to 3DCP. The novel PINN structure developed from this dissertation is a powerful general platform that could be applicable to a variety of material domains for complex rheological behavior predictions.

A novel sequential method to train physics informed neural networks for Allen Cahn and Cahn Hilliard equations

This thesis investigates two physics informed neural network (PINN) approaches for two mechanistic problems via the performance metrics of model parameter estimation and system state prediction. The PINNs are compared to Bayesian inference (BI) tested under similar conditions. The first PINN studied is the loss-based PINN, which embeds physics into a standard feedforward neural network within the loss function of this network. The second PINN investigated is the hybrid-recurrent physics informed neural network, which uses a recurrent neural network (RNN) that embeds physics in RNN architecture. The BI used as a point of comparison uses a Transitional Markov Chain Monte Carlo algorithm to estimate the posterior distributions. The applications studied are a compartmental model for an infectious disease, and a mass-spring-damper model. It is found that BI performs better in ideal data conditions and the PINNs perform better in weak data conditions.

Physics-Informed Neural Network for modeling and predicting temperature fluctuations in proton exchange membrane electrolysis

Physics-informed neural networks (PINNs) are emerging as a promising artificial intelligence approach for solving complex two-phase flow simulations. A critical challenge in these simulations is an accurate representation of the gas–liquid interface using interface tracking methods. While numerous studies in conventional computational fluid dynamics (CFD) have addressed this issue, there remains a notable absence of research within the context of PINNs-based two-phase flow simulations. Therefore, this study aims to develop a robust and generic PINNs for two-phase flow by incorporating the governing equations with three advanced interface tracking methods—specifically, the Volume of Fluid, Level Set, and Phase-Field method—into an improved PINN framework that has been previously proposed and validated. To further enhance the performance of the PINNs in simulating two-phase flow, the phase field constraints, residual connection and the time divide-and-conquer strategies are employed for restricting neural network training within the scope of physical laws. This self-adaptive and time divide-and-conquer (AT) PINNs is then optimized by minimizing both the residual and loss terms of partial differential equation. By incorporating the three different interface tracking methods, it efficiently handles high-order derivative terms and captures the phase interface. The case of single rising bubble in two-phase flow is simulated to validate the robustness and accuracy of the AT PINNs. The simulation's accuracy is evaluated by comparing its performance in terms of velocity, pressure, phase field, center of mass, and rising velocity with that of conventional PINNs and CFD benchmarks. The results indicate that the AT PINNs coupled with these interface tracking methods offers a satisfactory performance in simulating rising bubble phenomenon.

Indoor airflow field reconstruction using physics-informed neural network

The generalization of Physics-Informed Neural Networks (PINNs) used to solve the inhomogeneous Helmholtz equation in a simplified three-dimensional room is investigated. PINNs are appealing since they can efficiently integrate a partial differential equation and experimental data by minimizing a loss function. However, a previous study experienced limitations in acoustics regarding the source term. A challenging but realistic excitation case is a confined (e.g., single-point) excitation area, yielding a smooth spatial wave field periodically with the wavelength. Compared to studies using smooth (unrealistic) sound excitation, the network’s generalization capabilities regarding a realistic sound excitation are addressed. Different methods like hyperparameter optimization, adaptive refinement, Fourier feature engineering, and locally adaptive activation functions with slope recovery are tested to tailor the PINN’s accuracy to an experimentally validated finite element analysis reference solution computed with openCFS. The hyperparameter study and optimization are conducted regarding the network depth and width, the learning rate, the used activation functions, and the deep learning backends (PyTorch 2.5.1, TensorFlow 2.18.0 1, TensorFlow 2.18.0 2, JAX 0.4.39). A modified (feature-engineered) PINN architecture was designed using input feature engineering to include the dispersion relation of the wave in the neural network. For smoothly (unrealistic) distributed sources, it was shown that the standard PINNs and the feature-engineered PINN converge to the analytic solution, with a relative error of 0.28% and 2×10−4%, respectively. The locally adaptive activation functions with the slope lead to a relative error of 0.086% with a source sharpness of s=1 m. Similar relative errors were obtained for the case s=0.2 m using adaptive refinement. The feature-engineered PINN significantly outperformed the results of previous studies regarding accuracy. Furthermore, the trainable parameters were reduced to a fraction by Bayesian hyperparameter optimization (around 5%), and likewise, the training time (around 3%) was reduced compared to the standard PINN formulation. By narrowing this excitation towards a single point, the convergence rate and minimum errors obtained of all presented network architectures increased. The feature-engineered architecture yielded a one order of magnitude lower accuracy of 0.20% compared to 0.019% of the standard PINN formulation with a source sharpness of s=1 m. It outperformed the finite element analysis and the standard PINN in terms time needed to obtain the solution, needing 15 min and 30 s on an AMD Ryzen 7 Pro 8840HS CPU (AMD, Santa Clara, CA, USA) for the FEM, compared to about 20 min (standard PINN) and just under a minute of the feature-engineered PINN, both trained on a Tesla T4 GPU (NVIDIA, Santa Clara, CA, USA).

Assimilating field data is essential to calibrate rock properties in hydrogeological applications. While such workflows are challenging for physics‐based reservoir simulators, data‐driven Artificial Neural Networks (ANN) offer a potential solution by effectively managing noisy data to infer fluid pressure diffusion p ( x , t ). Nevertheless, the sparse observation wells in hydrogeology projects make training ANN models difficult. Therefore, we employ Physics‐Informed Neural Networks (PINN) to bridge this gap between sparse spatial data. We train both ANN and PINN on a synthetic p ( x , t ) data set within a low‐permeability porous medium containing a highly permeable material. Having an identical architecture, both models integrate direct observations of the target variable, while the PINN further optimizes the diffusion equation residual. By comparing the model output as a function of the number of observation wells, we find that the PINN outperforms the ANN when spatial observations are limited to a small number of wells. Adding noise to the training data further underscores the robustness of PINN against random measurement errors or ambient noise. Furthermore, we evaluate the effectiveness of PINN in representing a high‐permeability zone without observations inside the domain. The findings suggest that accuracy is maintained even with reduced thickness of the equivalent material, although this leads to an increase in computation time. Given the sparsity of observation wells in hydrogeological applications, PINNs potentially provide a more suitable machine learning workflow than purely data‐driven ANN for reservoir modeling.

In recent years, the artificial intelligence computing paradigm represented by physics-informed neural networks (PINNs) has received great attention in the field of plasma numerical simulation. However, the plasma chemical system considered in related research is relatively simplified, and the research on solving the more complex multi-particle low-temperature fluid model based on PINNs is still blank. In more complex chemical systems, the coupling relationship between particle densities and between particle densities and mean electron energy become more intricate. Therefore, the applicability of PINNs in dealing with sophisticated reaction systems needs further exploring and improving. In this work, we propose a general PINN framework (source term decoupled PINNs, Std-PINNs) for solving multi-particle low-temperature plasma fluid model. By introducing equivalent positive ions and replacing each particle transport equation with the current continuity equation as a physical constraint, Std-PINN splits the entire solution process into the training processes of two neural networks, realizing the decoupling of the source term of the heavy particle transport equation from the electron density and mean electron energy, which greatly reduces the complexity of neural network training. In this work, the application of Std-PINNs to solving multi-particle low-temperature plasma fluid models is demonstrated through two classic discharge cases with different complexity of reaction systems (low-pressure argon glow discharge and atmospheric-pressure helium glow discharge) and the performance of Std-PINN is compared with that of conventional PINN and finite element method (FEM). The results show that the training results output from the traditional PINN are completely incorrect due to the strong coupling correlation of each physical variable through the source terms of each particle transport equation, while the <i>L</i><sub>2</sub> relative error between Std-PINN and FEM results can reach up to ~10<sup>–2</sup> , thus verifying the feasibility of Std-PINN in simulating multi-particle plasma fluid model. Std-PINN expands the application of deep learning method to modeling complex physical systems and provides new ideas for conducting low-temperature plasma simulations. In addition, this study provides novel insights into the field of artificial intelligence scientific computing: the mathematical form that describes the state of a physical system is not unique. By introducing equivalent physical variables, equations suitable for neural network solutions can be derived and combined with observable data to simplify problems.

In recent years, successful applications of deep learning (DL) have inspired scientists to explore the possibilities of applying DL approaches to modeling scientific problems. Existing studies have revealed that to bake the physics into the DL makes a good supplement to the traditional numerical methods (e.g., finite element, finite volume method) which primarily rely on partial differential equations (PDEs). While DL models are ordinarily trained in a purely data-driven manner, integrating physics into them for simulating scientific problems has several benefits such as (i) physics constraints could regularize the over-parameterized model and hence mitigate the overfitting issue commonly seen in DL; (ii) physics information could also effectively reduce the amount of data needed for training the model; (iii) the resultant physics-informed DL models feature better interpretability and generalizability compared with the conventional black-box model. Furthermore, the powerful expressiveness of the deep network, guaranteed by the universal approximation theorem, makes it a suitable approximator for the solution to a physical system. In this dissertation, we develop two different DL architectures (or approaches), one being continuous scheme-based while the other discrete scheme-based, that leverage physics knowledge for modeling scientific problems. Through comprehensive numerical experiments, we demonstrate the proposed models can be used in solving general PDEs, establishing predictive data-driven models for dynamical systems, identifying the parameters in governing PDEs or even discovering the entire governing PDEs of dynamical systems from scarce and noisy measurements. The continuous model roots on the physics-informed neural network (PINN) which uses a fully connected neural network (FCNN) to approximate the physical fields of a system globally. This model is mesh-free as the residual of the physics (e.g., PDEs, initial/boundary values) is evaluated on a set of collocation points within the physical domain. Several applications including the forward simulations, data-driven simulations and solving inverse problems are presented to exemplify the advantages of PINN over traditional numerical methods. However, the original PINN suffers from inaccurate initial/boundary values due to the weak enforcement of the initial/boundary conditions (I/BCs). To overcome this issue, we propose an improved PINN model by utilizing multiple deep neural networks (DNNs) to construct the solution. Through a DNN pre-trained to represent the initial/boundary values, the approximated solution would obey the given I/BCs forcibly. With several numerical examples, we show that the improved PINN is characterized with much better accuracy on the I/BCs. Though the PINN shows great promise in data-driven modeling and solving inverse problems, some inherent limitations of PINN still exist, such as (i) the solution might lacks fine-scale details due to the global approximation of FCNN; (ii) high computational expense caused by the FCNN it roots on; (iii) incapability to incorporate existing PDE terms (e.g., $\Delta u$) into the network architecture. To overcome these drawbacks, this dissertation also proposes a discrete model - Physics-encoded Recurrent Convolutional Neural Network (PeRCNN) which recurrently updates the solution (or state variable) for time marching. Specifically, it utilizes convolutional neural network (CNN) to capture the spatial patterns of the solution while the recurrent network mimics the forward Euler scheme (or Runge-Kutta scheme) in numerical methods. PeRCNN is a mesh-based and discrete model due to the discretization in time and spatial dimension. The local connectivity of CNN makes PeRCNN more computationally efficient. In addition, the coercive encoding mechanism of physics in PeRCNN, fundamentally different from the PINN relying on soft penalty, ensures the network to rigorously obey given physics. The proposed PeRCNN is successfully applied to solving general PDEs, the data-driven modeling of dynamical systems and the data-driven discovery of governing PDEs from scarce and noisy measurements. Comparisons with the state-of-the-art DL models demonstrate that the proposed PeRCNN possesses excellent computational efficiency, accuracy and generalizability. --Author's abstract

Predicting positon solutions of a family of nonlinear Schrödinger equations through deep learning algorithm

A physics-informed neural network (PINN) uses physics-augmented loss functions, e.g., incorporating the residual term from governing partial differential equations (PDEs), to ensure its output is consistent with fundamental physics laws. However, it turns out to be difficult to train an accurate PINN model for many problems in practice. In this article, we present a novel perspective of the merits of learning in sinusoidal spaces with PINNs. By analyzing behavior at model initialization, we first show that a PINN of increasing expressiveness induces an initial bias around <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">flat output functions</i> . Notably, this initial solution can be very close to satisfying many physics PDEs, i.e., falling into a local minimum of the PINN loss that only minimizes PDE residuals, while still being far from the true solution that jointly minimizes PDE residuals and the initial and/or boundary conditions. It is difficult for gradient descent optimization to escape from such a local minimum trap, often causing the training to stall. We then prove that the sinusoidal mapping of inputs—in an architecture we label as <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">sf</i> -PINN—is effective to increase input gradient variability, thus avoiding being trapped in such deceptive local minimum. The level of variability can be effectively modulated to match high-frequency patterns in the problem at hand. A key facet of this article is the comprehensive empirical study that demonstrates the efficacy of learning in sinusoidal spaces with PINNs for a wide range of forward and inverse modeling problems spanning multiple physics domains.