We present to the scientific community the Surface Science Modeling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST it is possible to predict or explain the structure and thermodynamic properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models based on atomic description of adsorption complexes and helps to do ab initio calculations of interactions between adsorbed species. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamic quantities such as mean energy, coverage, density, and heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, and so forth.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/jcc.26370 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Material Visual Perception and Discharging Robot Control for Baijiu Fermented Grains in Underground Tank.
Sensors (Basel)
December 2024
School of Mechanical Engineering, Hebei University of Technology, Tianjin 300401, China.
Addressing the issue of excessive manual intervention in discharging fermented grains from underground tanks in traditional brewing technology, this paper proposes an intelligent grains-out strategy based on a multi-degree-of-freedom hybrid robot. The robot's structure and control system are introduced, along with analyses of kinematics solutions for its parallel components and end-effector speeds. According to its structural characteristics and working conditions, a visual-perception-based motion control method of discharging fermented grains is determined.
View Article and Find Full Text PDFResearch Progress of MEMS Gas Sensors: A Comprehensive Review of Sensing Materials.
Sensors (Basel)
December 2024
Ministry-of-Education Key Laboratory for the Green Preparation and Application of Functional Materials, School of Materials Science & Engineering, Hubei University, Wuhan 430062, China.
The MEMS gas sensor is one of the most promising gas sensors nowadays due to its advantage of small size, low power consumption, and easy integration. It has been widely applied in energy components, portable devices, smart living, etc. The performance of the gas sensor is largely determined by the sensing materials, as well as the fabrication methods.
View Article and Find Full Text PDFModal Analysis with Asymptotic Strips Boundary Conditions of Skewed Helical Gratings on Dielectric Pipes as Cylindrical Metasurfaces for Multi-Beam Holographic Rod Antennas.
Sensors (Basel)
December 2024
Institute of Communications Engineering, National Yang Ming Chiao Tung University, Hsinchu 30010, Taiwan.
A core dielectric cylindrical rod wrapped in a dielectric circular pipe whose outer surface is enclosed by a helical conducting strip grating that is skewed along the axial direction is herein analyzed using the asymptotic strip boundary conditions along with classical vector potential analysis. Targeted for use as a cylindrical holographic antenna, the resultant field solutions facilitate the aperture integration of the equivalent cylindrical surface currents to obtain the radiated far fields. As each rod section of a certain skew angle exhibits a distinct modal attribute; this topology allows for the distribution of the cylindrical surface impedance via the effective refractive index to be modulated, as in gradient-index (GRIN) materials.
View Article and Find Full Text PDFSensitivity Analysis of an Optical Interferometric Surface Stress Ethanol Gas Sensor with a Freestanding Nanosheet.
Sensors (Basel)
December 2024
Department of Electrical and Electronic Information Engineering, Toyohashi University of Technology, Toyohashi 441-8580, Japan.
Ethanol (EtOH) gas detection has garnered considerable attention owing to its wide range of applications in industries such as food, pharmaceuticals, medical diagnostics, and fuel management. The development of highly sensitive EtOH-gas sensors has become a focus of research. This study proposes an optical interferometric surface stress sensor for detecting EtOH gas.
View Article and Find Full Text PDFOptically Controlled Drug Delivery Through Microscale Brain-Machine Interfaces Using Integrated Upconverting Nanoparticles.
Sensors (Basel)
December 2024
Research Group for Implantable Microsystems, Faculty of Information Technology & Bionics, Pázmány Péter Catholic University, H-1083 Budapest, Hungary.
The aim of this work is to incorporate lanthanide-cored upconversion nanoparticles (UCNP) into the surface of microengineered biomedical implants to create a spatially controlled and optically releasable model drug delivery device in an integrated fashion. Our approach enables silicone-based microelectrocorticography (ECoG) implants holding platinum/iridium recording sites to serve as a stable host of UCNPs. Nanoparticles excitable in the near-infrared (lower energy) regime and emitting visible (higher energy) light are utilized in a study.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!