Unlocking new possibilities in ionic thermoelectric materials: a machine learning perspective.

The high thermopower of ionic thermoelectric (-TE) materials holds promise for miniaturized waste-heat recovery devices and thermal sensors. However, progress is hampered by laborious trial-and-error experimentations, which lack theoretical underpinning. Herein, by introducing the simplified molecular-input line-entry system, we have addressed the challenge posed by the inconsistency of -TE material types, and present a machine learning model that evaluates the Seebeck coefficient with an of 0.

Exploring the mechanism and effective compounds of Changan Granule on diarrhea-predominant irritable bowel syndrome via regulating 5-hydroxytryptamine signaling pathway in brain-gut axis.

Background: Changan Granule (CAG) is a drug product developed from a traditional Chinese medicine (TCM) empirical prescription for diarrhea-predominant irritable bowel syndrome (IBS-D). The action mechanism and effective compounds of CAG in the treatment of IBS-D are not well understood.

Purpose: This study aimed to investigate the effectiveness, action mechanism and effective compounds of CAG for treating IBS-D.

Computational Screening of LaNiO Cathodes with Ni Site Doping for Solid Oxide Fuel Cells.

Doping on the crystal structure is a common strategy to modify electronic conductivity, ion conductivity, and thermal stability. In this work, a series of transition metal elements (Fe, Co, Cu, Ru, Rh, Pd, Os, Ir, and Pt) doped at the Ni site of LaNiO compounds as cathode materials of solid oxide fuel cells (SOFCs) are explored based on first-principles calculations, through which the determinant factors for interstitial oxygen formations and migrations are discussed at an atomistic level. The interstitial oxygen formation and migration energies for doped LaNiO are largely reduced in contrast to the pristine LaNiO, which is explained by charge density distributions, charge density gradients, and Bader charge differences.

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization.

Stacked two-dimensional (2D) materials as bulk materials are more practical to be anodes of Li-ion batteries than their monolayers due to the easier operation, while the ion kinetics and capacity are usually deteriorated by the geometric constraint in stacked structures. Herein, we perform first-principles calculations to explore anode performances of the stacked graphdiyne (GDY) where the functional group is intercalated to enlarge the interlayer distance. Compared to the monolayer GDY, which has a diffusion barrier of only 0.

Reversible bipolar thermopower of ionic thermoelectric polymer composite for cyclic energy generation.

The giant thermopower of ionic thermoelectric materials has attracted great attention for waste-heat recovery technologies. However, generating cyclic power by ionic thermoelectric modules remains challenging, since the ions cannot travel across the electrode interface. Here, we reported a reversible bipolar thermopower (+20.

Usability Identification Framework and High-Throughput Screening of Two-Dimensional Materials in Lithium Ion Batteries.

Two-dimensional materials (2D materials) show great advantages in high-performance lithium ion battery materials due to the inherent ion channels and rich ion sites. Unfortunately, rare 2D materials own all desired attributes to meet complex scenarios. Further enriching the 2D materials database for lithium ion battery use is of high interest.

Asymmetric Two-Layer Porous Membrane for Gas Separation.

We present that the porous two-layer membranes of graphene and hexagonal boron nitride (-BN) are promising for gas mixture separation. For the two-layer membranes, the mechanisms of the gas separation are (i) the different adsorption properties of gases on two membranes inducing a permeation flux difference from one side to the other and (ii) the asymmetric potential energy curves (potential energy of a gas molecule vs distance between the pore center and a gas molecule) of a two-layer membrane leading to a potential energy difference, which can affect gas permeation through the pore. As a concrete example, we explore the gas separation of CO and CH by the two-layer membrane using molecular dynamics simulations.

Insight into the localized surface plasmon resonance property of core-satellite nanostructures: Theoretical prediction and experimental validation.

Regulation of the localized surface plasmon resonance (LSPR) of nanoparticles by changing the dielectric constant of the surrounding medium has been exploited in many practical applications. In this study, using Ag-nanodot-decorated SiO nanoparticles (Ag-decorated SiONPs) with different solvents, we investigated the potential of using such core-satellite nanostructures as a liquid sensor for the determination of melamine. The dielectric constant effect of the surrounding medium on the LSPR property was given particular attention.