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Zhuoying Zhu

Publications and source records attributed to Zhuoying Zhu.

2 recordsLinked to original sources

Differentiable hybrid force fields support scalable autonomous electrolyte discovery

Autonomous electrolyte discovery demands a computational engine that satisfies a critical trilemma: it must be fast enough for high-throughput screening, accurate enough for quantitative property prediction, and calibratable enough for online refinement. Classical empirical force fields (FFs) are fast but rely on error cancellation, while standard machine learning interatomic potentials (MLIPs) are computationally expensive. In this Perspective, we highlight that differentiable hybrid FFs resolve this trilemma by fusing physically motivated functional forms with neural-network short-range corrections. Grounded in Energy Decomposition Analysis (EDA), state-of-the-art models such as PhyNEO-Electrolyte and ByteFF-Pol achieve zero-shot generalization to bulk phases, delivering throughputs on the order of tens of ns/day (up to $\sim$50 ns/day, depending on model complexity) for 10,000-atom systems. Crucially, their physical skeletons provide a well-conditioned parameter space for differentiable molecular dynamics (dMD). This enables a dual-calibration paradigm: bottom-up \textit{ab initio} parameterization combined with top-down fine-tuning from macroscopic experimental observables. We propose that this architecture meets the requirements of a ``ChemRobot-ready'' digital twin by integrating physics-grounded simulation with experimentally calibratable refinement, thereby enabling closed-loop autonomous electrolyte discovery.

cond-mat.mtrl-sci↗

Bridging the Gap Between Simulated and Experimental Ionic Conductivities in Lithium Superionic Conductors

Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials, there are often large discrepancies between predicted and experimentally measured ionic conductivities and activation energies due to the high temperatures and short time scales of such simulations. Here, we present a strategy to bridge this gap using moment tensor potentials (MTPs). We show that MTPs trained on energies and forces computed using the van der Waals optB88 functional yield much more accurate lattice parameters, which in turn leads to accurate prediction of ionic conductivities and activation energies for the Li$_{0.33}$La$_{0.56}$TiO$_3$, Li$_3$YCl$_6$ and Li$_7$P$_3$S$_{11}$ LSCs. NPT MD simulations using the optB88 MTPs also reveal that all three LSCs undergo a transition between two quasi-linear Arrhenius regimes at relatively low temperatures. This transition can be traced to an expansion in the number and diversity of diffusion pathways, in some cases with a change in the dimensionality of diffusion. This work presents not only an approach to develop high accuracy MTPs, but also outlines the diffusion characteristics for LSCs which is otherwise inaccessible through $ab$ $initio$ computation.

cond-mat.mtrl-sci↗