相关论文: Comprehensive Structural Characterization of Charg…
Dimethylacetamide is used as a solvent in polymer processing and moisture in DMA affects the morphology and mechanical properties of the polymer products. This paper describes a method for determination of trace moisture content in DMA by…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
Boron doped amorphous conducting carbon films show MI transition induced by doping. In this paper we discuss the ac conductivity of the films, which lie on the insulating side of MI transition. The ac conductivity data is analyzed as a…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of…
Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection…
We filled a void with a regular or asymmetric pattern without overlap using a time-dependent packing method termed random sequential adsorption (RSA). In the infinite-time limit, the density of coverage frequently hits a limit. This study…
As an important property of porous membranes, the surface charge property determines many ionic behaviors of nanopores, such as ionic conductance and selectivity. Based on the dependence of electric double layers on bulk concentrations,…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Airborne acquisition and on-road mobile mapping provide complementary 3D information of an urban landscape: the former acquires roof structures, ground, and vegetation at a large scale, but lacks the facade and street-side details, while…
The purpose of this project is to investigate the use of charge couple devices (CCDs) to detect electrons directly. This can be done in transmission electron microscopy (TEM) for electrons over 100 KeV, but for space plasma instruments,…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
The present communication highlights that ac conductivity measurement of the multi-walled carbon nanotubes (MWNTs)-polymer composites is a very promising characterizing tool for qualifying any crude MWNT-sample synthesized by electric arc.…
Pore structures and gas transport properties in porous separators for polymer electrolyte fuel cells are evaluated both experimentally and through simulations. In the experiments, the gas permeabilities of two porous samples, a conventional…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…