We describe a methodology for constructing tabular potentials of supertoroids with short-range interactions, which requires the calculation of the volume of overlap of these shapes for many relative positions and orientations. Recent advances in the synthesis of anisotropic colloids have made experimental realizations of such particles feasible and have increased the practical impact of fundamental simulation studies of these families of shapes. This extends our recent work on superquadric potentials to now include a family of ring-like shapes with a hole in the middle. Along with the addition of supertoroids, the ability to make tables for nonidentical particles and particle pairs with multiple, disconnected overlap volumes was added. Using newly developed extensions to a previously published algorithm, we produced tabular potentials for all of these new cases. The algorithmic developments in this work will enable Monte Carlo simulations of a wider variety of shapes to predict thermodynamic properties over a range of conditions.
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http://dx.doi.org/10.6028/jres.124.032 | DOI Listing |
Materials (Basel)
January 2025
Henan Key Laboratory of High Temperature Functional Ceramics, School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, China.
This study investigates the effect of the exsolution behavior of alumina-rich spinel on the formation and distribution of CA (CaAlO) in corundum castables bonded with calcium aluminate cement. In this study, alumina-rich spinel is substituted for tabular corundum in the same proportions and grain size. The matrices after curing were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS).
View Article and Find Full Text PDFJMIR Res Protoc
January 2025
Department of Environmental and Prevention Sciences, University of Ferrara, Ferrara, Italy.
Background: Workers may be exposed to different infectious agents, putting them at risk of developing occupational diseases. This can occur in many ways, through deliberate use of specific microorganisms or through potential exposure from close contact with biological material. Infection prevention and control measures against biohazards can reduce the risk of infection among workers.
View Article and Find Full Text PDFMol Inform
January 2025
Department of Biosystems Science and Engineering, ETH Zurich, Klingelbergstrasse 48, 4056, Basel, Switzerland.
Utilizing the growing wealth of chemical reaction data can boost synthesis planning and increase success rates. Yet, the effectiveness of machine learning tools for retrosynthesis planning and forward reaction prediction relies on accessible, well-curated data presented in a structured format. Although some public and licensed reaction databases exist, they often lack essential information about reaction conditions.
View Article and Find Full Text PDFFront Med (Lausanne)
January 2025
College of Medicine, Chungbuk National University, Cheongju, Republic of Korea.
Introduction: Sepsis, a life-threatening condition with a high mortality rate, requires intensive care unit (ICU) admission. The increasing hospitalization rate for patients with sepsis has escalated medical costs due to the strain on ICU resources. Efficient management of ICU resources is critical to addressing this challenge.
View Article and Find Full Text PDFFront Dement
January 2025
Dementia Research Centre, Research Department of Neurodegenerative Disease, UCL Queen Square Institute of Neurology, University College London, London, United Kingdom.
Purpose: Rare forms of dementia bring unique difficulties related to age of onset, impact on family commitments, employment and finances, and also bring distinctive needs for support and care. The aim of the present study was to explore and better understand what the concept of support means for people living with different rare dementia (PLwRD) and their care-partners who attend ongoing support groups.
Methods: Representing seven types of rare dementia, source material was collected from 177 PLwRD and care-partners attending in-person support groups, with the goal of developing research-informed group poems, co-constructed by a facilitating poet.
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