1,785,383 research outputs found
JARVIS-FF-SurfDef
No full textIn this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are often designed for a specific application, hence, this database allows the user to understand whether a FF is suitable for investigating particular defect and surface-related material properties. The FF results are compared to density functional theory and experimental data whenever applicable for validation. At present, we have 17 506 surface energies and 1000 vacancy formation energies calculation in our database and the database is still growing. All the data generated, and the computational tools used, are shared publicly at the following websites: www.ctcms.nist.gov/~knc6/periodic.html, https://jarvis-nist-gov.proxy-um.researchport.umd.edu and https://github.com/usnistgov/jarvis. Approximations used during the high-throughput calculations are clearly mentioned. Using some of the example cases, we show how our data can be used to directly compare different FFs for a material and to interpret experimental findings such as using Wulff construction for predicting equilibrium shape of nanoparticles. Similarly, the vacancy formation energies data can be useful in understanding diffusion related properties
ff macro
No full text<p>Segunda versão pública da macro em basic para openoffice que uso para preencher documentos de pacientes com tumores cerebrais no meu hospital. A versão institucional tem logos que não estão presentes nesta versão. Esta macro está sendo disponibilizada com licença MIT para o código e CC0 (pública) para arquivos de texto.</p>
<p>Arquivos: ff.ott, ff (pasta).</p>macro para OOo, AO, L
Basic Principles and Implementation of the FF HSE and FF H1 Protocol Gateway
No full text研究了通过协议转换式网关实现不同总线协议之间互联和互操作的基本原理 ,解决了在开发FFHSE和FFH1网关软件过程中的多个关键技术 .FF一致性测试软件包的测试结果表明该网关符合FF协议标准
Global media as an early warning tool for food fraud: an assessment of MedISys-FF
No full textFood fraud is a serious problem that may compromise the safety of the food products being sold on the market. Previous studies have shown that food fraud is associated with a large variety of food products and the fraud type may vary from deliberate changing of the food product (i.e. substitution, tampering, dilution etc.) to the manipulation of documents. It is therefore important that all actors within the food supply chain (food producers, authorities), have methodologies and tools available to detect fraudulent products at an early stage so that preventative measures can be taken. Several of such systems exist (i.e. iRASFF, EMA, HorizonScan, AAC-FF, MedISys-FF), but currently only MedISys-FF is publicly online available. In this study, we analyzed food fraud cases collected by MedISys-FF over a 6-year period (2015–2020) and show global trends and developments in food fraud activities. In the period investigated, the system has collected 4375 articles on food fraud incidents from 164 countries in 41 different languages. Fraud with meat and meat products were most frequently reported (27.7%), followed by milk and milk products (10.5%), cereal and bakery products (8.3%), and fish and fish products (7.7%). Most of the fraud was related to expiration date (58.3%) followed by tampering (22.2%) and mislabeling of country of origin (11.4%). Network analysis showed that the focus of the articles was on food products being frauded. The validity of MedISys-FF as an early warning system was demonstrated with COVID- 19. The system has collected articles discussing potential food fraud risks due to the COVID-19 crisis. We therefore conclude that MedISys-FF is a very useful tool to detect early trends in food fraud and may be used by all actors in the food system to ensure safe, healthy, and authentic food.</p
Global media as an early warning tool for food fraud: an assessment of MedISys-FF
No full textFood fraud is a serious problem that may compromise the safety of the food products being sold on the market. Previous studies have shown that food fraud is associated with a large variety of food products and the fraud type may vary from deliberate changing of the food product (i.e. substitution, tampering, dilution etc.) to the manipulation of documents. It is therefore important that all actors within the food supply chain (food producers, authorities), have methodologies and tools available to detect fraudulent products at an early stage so that preventative measures can be taken. Several of such systems exist (i.e. iRASFF, EMA, HorizonScan, AAC-FF, MedISys-FF), but currently only MedISys-FF is publicly online available. In this study, we analyzed food fraud cases collected by MedISys-FF over a 6-year period (2015–2020) and show global trends and developments in food fraud activities. In the period investigated, the system has collected 4375 articles on food fraud incidents from 164 countries in 41 different languages. Fraud with meat and meat products were most frequently reported (27.7%), followed by milk and milk products (10.5%), cereal and bakery products (8.3%), and fish and fish products (7.7%). Most of the fraud was related to expiration date (58.3%) followed by tampering (22.2%) and mislabeling of country of origin (11.4%). Network analysis showed that the focus of the articles was on food products being frauded. The validity of MedISys-FF as an early warning system was demonstrated with COVID- 19. The system has collected articles discussing potential food fraud risks due to the COVID-19 crisis. We therefore conclude that MedISys-FF is a very useful tool to detect early trends in food fraud and may be used by all actors in the food system to ensure safe, healthy, and authentic food.</p
Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF
No full textWe have developed
a transferable ab initio intramolecular force
field for zeolitic imidazolate frameworks (ZIFs), “ZIF-FF”,
that is capable of quantitatively describing the structural properties
and relative stabilities of ZIFs. In contrast to nearly all prior
force fields, ZIF-FF properly describes the relative stability of
ZIF polymorphs, a crucial element in ZIF nucleation and crystal growth.
Beginning with a general Amber force field (GAFF), Zn-related force
field parameters were optimized against dispersion-corrected DFT-calculated
properties using a genetic algorithm. We validated the resulting force
field by examining bond and angle distributions, phonon density of
states, mechanical properties, diffusion properties and via modeling
a ZIF amorphization process. Furthermore, we find that ZIF-FF is transferable,
successfully describing relative stability of various ZIF surface
structures, as well as the densities of ZIFs with diverse functionalized
linkers
FF-Pade Method of Model Reduction in Frequency Domain
No full textIn this note the FF-Pade method based upon some new concepts in model reduction is presented. The new method will overcome the chief drawbacks of the current methods. Some typical examples are used to show convincingly that one has to break free from the conventional approaches in order to obtain better results in model reduction
Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF
No full textWe have developed
a transferable ab initio intramolecular force
field for zeolitic imidazolate frameworks (ZIFs), “ZIF-FF”,
that is capable of quantitatively describing the structural properties
and relative stabilities of ZIFs. In contrast to nearly all prior
force fields, ZIF-FF properly describes the relative stability of
ZIF polymorphs, a crucial element in ZIF nucleation and crystal growth.
Beginning with a general Amber force field (GAFF), Zn-related force
field parameters were optimized against dispersion-corrected DFT-calculated
properties using a genetic algorithm. We validated the resulting force
field by examining bond and angle distributions, phonon density of
states, mechanical properties, diffusion properties and via modeling
a ZIF amorphization process. Furthermore, we find that ZIF-FF is transferable,
successfully describing relative stability of various ZIF surface
structures, as well as the densities of ZIFs with diverse functionalized
linkers
Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF
No full textWe have developed
a transferable ab initio intramolecular force
field for zeolitic imidazolate frameworks (ZIFs), “ZIF-FF”,
that is capable of quantitatively describing the structural properties
and relative stabilities of ZIFs. In contrast to nearly all prior
force fields, ZIF-FF properly describes the relative stability of
ZIF polymorphs, a crucial element in ZIF nucleation and crystal growth.
Beginning with a general Amber force field (GAFF), Zn-related force
field parameters were optimized against dispersion-corrected DFT-calculated
properties using a genetic algorithm. We validated the resulting force
field by examining bond and angle distributions, phonon density of
states, mechanical properties, diffusion properties and via modeling
a ZIF amorphization process. Furthermore, we find that ZIF-FF is transferable,
successfully describing relative stability of various ZIF surface
structures, as well as the densities of ZIFs with diverse functionalized
linkers
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