A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion
Authors: Ning Hu, Chang Liu, Yunlei Jiang, Yuan Dong
Organizations: School of Mechanical Engineering, Hangzhou Dianzi University, Hangzhou, China · Information Engineering School, Hangzhou Dianzi University, Hangzhou, China
Spatial atomic layer deposition (SALD) is a leading atmospheric-pressure, high-throughput route to industrial ALD, but design and control are limited by the cost of predicting surface coverage: high-fidelity CFD is far too slow for operating-window scans, while analytic models miss transport modulation such as the gas curtain. We present a physics-chemistry-informed neural network (PCINN), a hybrid surrogate with CFD-level accuracy at real-time speed: a query returns coverage in about 7 ms, roughly 5x10^4 times faster than a CFD solve, reaching a test R^2_log = 0.998 (leave-one-out R^2_raw = 0.974) from only 30 training cases spanning four orders of magnitude in coverage. The architecture is not a black box: a small network learns only the operating-condition to near-wall concentration closure, while the known surface kinetics is a hard-coded, trainable chemistry layer integrated along the substrate trajectory. This single-scalar bottleneck keeps it accurate under sparse data, interpretable and invertible. We add a full identifiability analysis (Fisher information, profile likelihood). The adsorption energy E_ads and desorption rate k_des are robustly identifiable; k_ads is not separately identifiable at a single temperature (only k_ads*c_wall is). Across four temperatures the prefactor nu and E_ads bind along a weakly identifiable degeneracy valley of slope 0.065 eV/decade, derived analytically as k_B T_eff ln(10) and turned into a reliability diagnostic: a seven-chemistry mismatch matrix shows it is invariant under any single-Arrhenius mismatch and shifts only when a second thermally activated process appears, so a slope departure flags unmodelled site heterogeneity. Data come from simulation with known ground truth inverted by the same kinetic form, so the study verifies pipeline self-consistency and the identifiability boundary, not real parameters.
The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs). Recently, deep neural network-based surrogate models have emerged as efficient alternatives to computationally expensive numerical PDE solvers. In this work, we propose a physics-constrained deep neural network as a surrogate model to learn the microstructural evolution of a binary mixture, in which conservation of the order parameter is imposed directly on the network output as a hard constraint. We train the model to accurately predict the time-evolution of phase separation in binary mixtures governed by the Cahn-Hilliard equation. We show that predictions from our trained surrogate model remain stable and accurate over long-time rollouts for both critical and off-critical mixtures and preserve the mixture composition throughout evolution. In contrast, a variant in which conservation is enforced only via a penalty term in the loss function drifts away from the initial composition and significantly loses predictive accuracy over the same rollout. This establishes that the hard constraint is essential for long-time stability and order parameter conservation. We also show that our model accurately captures the growth of domain size and is consistent with the Lifshitz-Slyozov domain-growth law. These results demonstrate the effectiveness of the proposed framework for modeling systems with conserved kinetics, and the construction extends directly to other systems with conserved quantities.
Convection-dominated convection-diffusion problems often develop thin layers, where the solution has sharp transition profiles and its derivatives are highly localized. This creates a structural mismatch for standard physics-informed neural networks (PINNs), whose trial spaces are not designed to match the value--derivative structure of such layers. We propose a Layer-Resolving XNet Physics-Informed Neural Network (LRX-PINN) based on integrated Cauchy activations. The proposed basis is transition-type at the solution level, while its derivative recovers a localized Cauchy kernel. We show that this structure matches the scaling of convection-dominated layers, inherits the Cauchy approximation mechanism at the derivative-profile level, and identifies d/∥w∥ as the effective physical width of a ridge neuron. For analytic layer profiles, this yields derivative-stable exponential approximation in the stretched coordinate and a layer-scaled estimate for the strong residual of the singularly perturbed operator. Numerical experiments on several convection-dominated benchmarks show that LRX-PINN achieves higher accuracy than PIKAN and Fourier-feature PINNs while using less than 30% of their trainable parameters. On more challenging benchmarks, embedding the proposed representation into hp-VPINN-based frameworks further improves the best results obtained by existing hp-VPINN-based baselines without changing their original loss functionals or stabilization strategies. These results show that neural representations aligned with layer structure provide a compact and effective approach for convection-dominated problems.
Spreading of liquid droplets on solid substrates constitutes a classic multiphysics problem with widespread applications ranging from inkjet printing, spray cooling, to biomedical microfluidic systems. Yet, accurate computational fluid dynamic (CFD) simulations are prohibitively expensive, taking more than 18 to 24 hours for each transient computation. In this paper, Physics-Informed Laplace Operator Neural Network (PI-LNO) is introduced, representing a novel architecture where the Laplace integral transform function serves as a learned physics-informed functional basis. Extensive comparative benchmark studies were performed against five other state-of-the-art approaches: UNet, UNet with attention modules (UNet-AM), DeepONet, Physics-Informed UNet (PI-UNet), and Laplace Neural Operator (LNO). Through complex Laplace transforms, PI-LNO natively models the exponential transient dynamics of the spreading process. A TensorFlow-based PI-LNO is trained on multi-surface CFD data spanning contact angles θsε[20,160], employing a physics-regularized composite loss combining data fidelity (MSE, MAE, RMSE) with Navier-Stokes, Cahn-Hilliard, and causality constraints.