Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field.

Modeling solvation dynamics and properties is crucial for developing electrolytes for electrochemical energy storage and conversion devices. This work reports an on-the-fly multi-objective Bayesian optimization (OTF-MOBO) method to parameterize force fields for modeling ionic solvation structures, thermodynamics, and transport properties using molecular dynamics simulations. By leveraging solvation-free energy and solvation radii as training data, we employ the data-driven OTF-MOBO algorithm to actively optimize the force field parameters.

Cu BiS : Two-Dimensional Coordination Induces Out-of-Plane Phonon Scattering Enabling Ultralow Thermal Conductivity.

The discovery of compounds with low thermal conductivity and the understanding of their microscopic mechanisms are of great challenges and scientific significance. Herein, we report a unique ternary sulfide compound, Cu BiS , in which all Cu atoms are coordinated within a two-dimensional [CuS ] triangle plane. This local coordination leads to efficient out-of-plane phonon scattering and an ultralow thermal conductivity.

Near-Theoretical Thermal Conductivity Silver Nanoflakes as Reinforcements in Gap-Filling Adhesives.

The rapid development of highly integrated microelectronic devices causes urgent demands for advanced thermally conductive adhesives (TCAs) to solve the interfacial heat-transfer issue. Due to their natural 2D structure and isotropic thermal conductivity, metal nanoflakes are promising fillers blended with polymer to develop high-performance TCAs. However, achieving corresponding TCAs with thermal conductivity over 10 W m K at filler content below 30 vol% remains challenging so far.

Enhanced Electromagnetic Shielding and Thermal Conductive Properties of Polyolefin Composites with a TiCT MXene/Graphene Framework Connected by a Hydrogen-Bonded Interface.

The rapid increase of operation speed, transmission efficiency, and power density of miniaturized devices leads to a rising demand for electromagnetic interference (EMI) shielding and thermal management materials in the semiconductor industry. Therefore, it is essential to improve both the EMI shielding and thermal conductive properties of commonly used polyolefin components (such as polyethylene (PE)) in electronic systems. Currently, melt compounding is the most common method to fabricate polyolefin composites, but the difficulty of filler dispersion and high resistance at the filler/filler or filler/matrix interface limits their properties.

Tailoring Highly Ordered Graphene Framework in Epoxy for High-Performance Polymer-Based Heat Dissipation Plates.

As the power density and integration level of electronic devices increase, there are growing demands to improve the thermal conductivity of polymers for addressing the thermal management issues. On the basis of the ultrahigh intrinsic thermal conductivity, graphene has exhibited great potential as reinforcing fillers to develop polymer composites, but the resultant thermal conductivity of reported graphene-based composites is still limited. Here, an interconnected and highly ordered graphene framework (HOGF) composed of high-quality and horizontally aligned graphene sheets was developed by a porous film-templated assembly strategy, followed by a stress-induced orientation process and graphitization post-treatment.

Multiscale Structural Modulation of Anisotropic Graphene Framework for Polymer Composites Achieving Highly Efficient Thermal Energy Management.

Graphene is usually embedded into polymer matrices for the development of thermally conductive composites, preferably forming an interconnected and anisotropic framework. Currently, the directional self-assembly of exfoliated graphene sheets is demonstrated to be the most effective way to synthesize anisotropic graphene frameworks. However, achieving a thermal conductivity enhancement (TCE) over 1500% with per 1 vol% graphene content in polymer matrices remains challenging, due to the high junction thermal resistance between the adjacent graphene sheets within the self-assembled graphene framework.

Unusual high thermal conductivity in boron arsenide bulk crystals.

Conventional theory predicts that ultrahigh lattice thermal conductivity can only occur in crystals composed of strongly bonded light elements, and that it is limited by anharmonic three-phonon processes. We report experimental evidence that departs from these long-held criteria. We measured a local room-temperature thermal conductivity exceeding 1000 watts per meter-kelvin and an average bulk value reaching 900 watts per meter-kelvin in bulk boron arsenide (BAs) crystals, where boron and arsenic are light and heavy elements, respectively.

Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers.

Modern society relies on high charge mobility for efficient energy production and fast information technologies. The power factor of a material-the combination of electrical conductivity and Seebeck coefficient-measures its ability to extract electrical power from temperature differences. Recent advancements in thermoelectric materials have achieved enhanced Seebeck coefficient by manipulating the electronic band structure.

Electron mean-free-path filtering in Dirac material for improved thermoelectric performance.

Recent advancements in thermoelectric materials have largely benefited from various approaches, including band engineering and defect optimization, among which the nanostructuring technique presents a promising way to improve the thermoelectric figure of merit () by means of reducing the characteristic length of the nanostructure, which relies on the belief that phonons' mean free paths (MFPs) are typically much longer than electrons'. Pushing the nanostructure sizes down to the length scale dictated by electron MFPs, however, has hitherto been overlooked as it inevitably sacrifices electrical conduction. Here we report through ab initio simulations that Dirac material can overcome this limitation.

Phonon Hydrodynamic Heat Conduction and Knudsen Minimum in Graphite.

In the hydrodynamic regime, phonons drift with a nonzero collective velocity under a temperature gradient, reminiscent of viscous gas and fluid flow. The study of hydrodynamic phonon transport has spanned over half a century but has been mostly limited to cryogenic temperatures (∼1 K) and more recently to low-dimensional materials. Here, we identify graphite as a three-dimensional material that supports phonon hydrodynamics at significantly higher temperatures (∼100 K) based on first-principles calculations.

Tailoring Superconductivity with Quantum Dislocations.

Despite the established knowledge that crystal dislocations can affect a material's superconducting properties, the exact mechanism of the electron-dislocation interaction in a dislocated superconductor has long been missing. Being a type of defect, dislocations are expected to decrease a material's superconducting transition temperature (T) by breaking the coherence. Yet experimentally, even in isotropic type I superconductors, dislocations can either decrease, increase, or have little influence on T.

Anisotropic thermal transport in phosphorene: effects of crystal orientation.

As an intrinsic thermally anisotropic material, the thermal properties of phosphorene must vary with respect to the crystal chirality. Nevertheless, previous studies of heat transfer in phosphorene have been limited to the 0.0° (zigzag, ZZ) and 90.