arXiv subjects

Feiyu Kang

Publications and source records attributed to Feiyu Kang.

5 recordsLinked to original sources

arXiv2026

Differentiable OPLS Force Field Parameterization for Ionic Electrolytes and High-Throughput Application to Lithium-ion Batteries

The rational design of ionic electrolytes for lithium-ion batteries (LIBs) is severely constrained by the vast solvent-salt combinatorial space and low efficiency of empirical trial-and-error. While molecular dynamics (MD) bridges microscopic solvation structures and macroscopic physicochemical properties, classical force fields often lack sufficient accuracy for multicomponent systems. To address these challenges, we develop an automated differentiable OPLS-AA force field parameterization workflow tailored for general ionic electrolytes. It employs topology-guided atom typification to reduce parameter redundancy and optimizes Lennard-Jones parameters via the DMFF framework, with experimental density as the fitting target and ionic conductivity as an independent validation metric. Rigorous convergence tests yield a standardized simulation protocol with $\sim$100,000-atom systems and 35-40 ns NVT runs to ensure reliable transport property quantification. High-throughput MD simulations of over 10,000 formulations spanning 67 solvents and 15 lithium salts are conducted on the Tianqiong platform, generating a comprehensive dataset covering five core properties: density, dielectric constant, viscosity, diffusion coefficient, and ionic conductivity. t-SNE visualization reveals partial clustering of distinct salt chemistries, continuous property gradients with concentration and temperature, and internal physical self-consistency, with solvent composition identified as another key performance regulator. Together, the accurate transferable force field and large-scale dataset provide a solid foundation for data-driven rational design of ionic electrolytes.

physics.chem-ph↗

arXiv2023

Proton Collective Quantum Tunneling Induces Anomalous Thermal Conductivity of Ice under Pressure

Proton tunneling is believed to be non-local in ice but has never been shown experimentally. Here we measured thermal conductivity of ice under pressure up to 50 GPa and found it to increase with pressure until 20 GPa but decrease at higher pressures. We attribute this anomalous drop of thermal conductivity to the collective tunneling of protons at high pressures, supported by large-scale quantum molecular dynamics simulations. The collective tunneling loops span several picoseconds in time and are as large as nanometers in space, which match the phonon periods and wavelengths, leading to strong phonon scattering at high pressures. Our results show direct evidence of collective quantum motion existing in high-pressure ice and provide a new perspective to understanding the coupling between phonon propagation and atomic tunneling.

physics.chem-ph↗

arXiv2022

Incoherent phonon transport dominates heat conduction across van der Waals superlattices

Heat conduction mechanisms in superlattices could be different across different types of interfaces. Van der Waals superlattices are structures physically assembled through weak van der Waals interactions by design, and may host properties beyond the traditional limits of lattice matching and processing compatibility, offering new types of interfaces. In this work, natural van der Waals (SnS)1.17(NbS2)n superlattices are synthesized, and their thermal conductivities are measured by time-domain thermoreflectance as a function of interface density. Our results show that heat conduction of (SnS)1.17(NbS2)n superlattices is dominated by interface scattering when the coherent length of phonons is larger than the superlattice period, indicating incoherent phonon transport dominates cross-plane heat conduction in van der Waals superlattices even when the period is atomically thin and abrupt. Moreover, our result suggests that the widely accepted heat conduction mechanism for conventional superlattices that coherent phonons dominate when the period is short, is not applicable due to symmetry breaking in most van der Waals superlattices. Our findings provide new insight for understanding the thermal behavior of van der Waals superlattices, and devise approaches for effective thermal management of superlattices depending on the distinct types of interfaces.

cond-mat.mtrl-sci↗

arXiv2014

Manganese reduction/oxidation reaction on graphene composites as a reversible process for storing enormous energy at a fast rate

Oxygen reduction/evolution reaction (ORR/OER) is a basic process for fuel cells or metal air batteries. However, ORR/OER generally requires noble metal catalysts and suffers from low solubility (10-3 molar per liter) of O2, low kinetics rate (10-6 cm2/s) and low reversibility. We report a manganese reduction/oxidation reaction (MRR/MOR) on graphene/MnO2 composites, delivering a high capacity (4200 mAh/g), fast kinetics (0.0024 cm2/s, three orders higher than ORR/OER), high solubility (three orders than O2), and high reversibility (100%). We further use MRR/MOR to invent a rechargeable manganese ion battery (MIB), which delivers an energy density of 1200 Wh/Kg (several times of lithium ion battery), a fast charge ability (3 minutes), and a long cycle life (10,000 cycles). MRR/MOR renders a new class of energy conversion or storage systems with a very high energy density enabling electric vehicles run much more miles at one charge.

cond-mat.mtrl-sci↗

arXiv2010

Negative refraction at deep-ultraviolet frequency in monocrystalline graphite

Negative refraction is such a prominent electromagnetic phenomenon that most researchers believe it can only occur in artificially engineered metamaterials. In this article, we report negative refraction for all incident angles for the first time in a naturally existing material. Using ellipsometry measurement of the equifrequency contour in the deep-ultraviolet frequency region (typically 254 nm), obvious negative refraction was demonstrated in monocrystalline graphite for incident angles ranging from 20o to 70o. This negative refraction is attributed to extremely strong anisotropy in the crystal structure of graphite, which gives the crystal indefinite permeability. This result not only explores a new route to identifying natural negative-index materials, but it also holds promise for the development of an ultraviolet hyperlens, which may lead to a breakthrough in nanolithography, the most critical technology necessary for the next generation of electronics.

cond-mat.mtrl-sci↗