相关论文: Comprehensive Structural Characterization of Charg…
Many closed-cell foams exhibit an elongated cell shape in the foam rise direction, resulting in anisotropic compressive properties. Nevertheless, the underlying deformation mechanisms and how cell shape anisotropy induces this mechanical…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and improvement upon ODAC23 (Sriram et al., ACS Central Science, 10…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
Technical carbon dioxide removal through bioenergy with carbon capture or direct air capture plays a role in virtually all climate mitigation scenarios. Both of these technologies rely on the use of chemical solvents or sorbents in order to…
On-surface synthesis has paved the way towards the fabrication and characterization of conjugated carbon-based molecular materials that exhibit {\pi}-magnetism such as triangulenes. Aza-triangulene, a nitrogen-substituted derivative, was…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
Wet granular aggregates are common precursors of construction materials, food, and health care products. The physical mechanisms involved in the mixing of dry grains with a wet substrate are not well understood and difficult to control.…
Ion hydrations are ubiquitous in natural and fundamental processes. A quantitative analysis of a novel CO2 sorbent driven by ion hydrations was presented by molecular dynamics (MD). We explored the humidity effect on the diffusion and…
Dynamics of materials under high-pressure conditions has been an important focus of materials science, especially in the timescale of pico- and femto-second of electronic and vibrational motion, which is typically probed by ultrafast laser…
Cellulose, as a naturally abundant and biocompatible material, is still gaining interest due to its high potential for functionalization. This makes cellulose a promising candidate for replacing plastics. Understanding how cellulose…
The promise of enhanced performance has motivated the study of one dimensional nanomaterials, especially aligned carbon nanotubes (A-CNTs), for the reinforcement of polymeric materials. While early work has shown that CNTs have remarkable…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
Encoding metal plasticity captured from high-resolution digital image correlation (DIC) can be leveraged to predict a wide range of monotonic and cyclic macroscopic properties of metallic materials. To capture the spatial heterogeneity of…
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…
For a comprehensive characterization of mechanical reliability of metallization layers on polymer substrates both electrical and mechanical degradation should be taken into account. Although it is evident that cracking of a conductive film…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. In particular, at low temperatures, unveiling the atomistic structure of adsorbed water clusters would provide valuable…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
The dynamics of photo-excited charge carriers, particularly their transport and interactions with defects and interfaces, play an essential role in determining the performance of a wide range of solar and optoelectronic devices. A thorough…