The Inflection Point of the Speed-Density Relation and the Social Force Model

It has been argued that the speed-density digram of pedestrian movement has an inflection point. This inflection point was found empirically in investigations of closed-loop single-file pedestrian movement. The reduced complexity of single-file movement does not only allow a higher precision for the evaluation of empirical data, but it occasionally also allows analytical considerations for micosimulation models. In this way it will be shown that certain (common) variants of the Social Force Model (SFM) do not produce an inflection point in the speed-density diagram if infinitely many pedestrians contribute to the force computed for one pedestrian. We propose a modified Social Force Model that produces the inflection point.Comment: accepted for presentation at conference Traffic and Granular Flow 201

Comparative study on sorption characteristics of coal seams from Barakar and Raniganj formations of Damodar Valley Basin, India

The methane retention mechanism in coal seams is markedly different from those of conventional gas reservoirs. Methane remains mainly as physically adsorbed molecules on micropore surface. Chemical and petrographic compositions of coal are the measures of maturity and type of organic matter that control the methane sorption characteristics of the coal. 99% of Indian coal occurrences are contributed by lower Gondwana sequences housed in two major geologic formations, younger Raniganj and older Barakar. The Raniganj Formation is best exposed in Raniganj Sub-basin and Barakar Formation is best exposed in Jharia Sub-basin of Damodar Valley. Present work attempts a systematic investigation on comparative account of methane sorption characteristics of coals from Raniganj Formation of Raniganj Sub-basin and Barakar Formations of Jharia Sub-basin in relation to their chemical composition and petrographic makeup. Chemical analyses shows that moisture, ash, volatile matter and fixed carbon varies between 2.5 and 4.6%, 10.0–27.2%, 38.8–40.2% (dmmf) and 59.8–61.2% (dmmf), respectively for Raniganj coals and, 0.5–1.1%, 16.7–32.9%, 20.7–22.0% (dmmf) and 78.0–79.3% (dmmf), respectively for Barakar coals. Carbon content is distinct for the suites of coal, 79.2–85.4% and 85.6–92.0% for Raniganj and Barakar coals, respectively. The vitrinite reflectance for the Raniganj coals ranges 0.53–0.72% and the Barakar coals ranges 1.09–1.23%. Based on the chemical composition and vitrinite reflectance value Raniganj coals belongs to high volatile bituminous type, whereas Barakar coals belongs to high to medium volatile bituminous type. Such variation in composition and maturity is mainly attributed to the variation in precursor organic matter as well as the basinal and thermal history of the sub-basins under consideration. H/C atomic ratio of the Raniganj and Barakar coals varies between 0.65 and 0.80 and 0.51–0.72 and O/C atomic ratio varies between 0.05 and 0.13 and 0.01–0.07, respectively. Coals of both the Raniganj and Barakar formations are mostly of kerogen Type-III with Raniganj coals falling in wet gas maturity stage approaching early-thermogenic methane generation whereas Barakar coals falling in condensate gas stage approaching peakthermogenic methane generation. The Langmuir volume ranges from 9.3–21.8 cc/g (daf) for Raniganj coals and 21.1–29.1 cc/g (daf) for Barakar coals. Sorption capacity for the set of coals shows a strong rank dependency and increase with corresponding increase in rank down the stratigraphic column. Methane sorption capacity shows positive relationship with carbon content and vitrinite reflectance, and negative relationship with moisture content, ash and volatile matter. Moisture effect is more prominent in low rank Raniganj coals. The adsorption capacity shows a strong positive relation with vitrinite content and a moderate negative relation with inertinite content for both the Raniganj and Barakar coals, which may be attributed to dominancy of micropores in vitrinites with rank enhancement. The multiple regression analysis shows that the moisture is the main predictor of the VL, and the interaction of moisture with ash and reflectance mainly control the sorption capacity. A predictive model equation is developed for determination of sorption for Damodar basin coals from carbon, ash and moisture data

A new approach to local hardness

The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising from this definition. Further, the local quantity defined in this way does not integrate to the (global) hardness - in contrast with the local softness, which integrates to the softness. It has also been shown recently that with the conventional formulae, the largest values of local hardness do not necessarily correspond to the hardest regions of a molecule. Here, in an attempt to fix these drawbacks, we propose a new approach to define and evaluate the local hardness. We define a local chemical potential, utilizing the fact that the chemical potential emerges as the additive constant term in the number-conserving functional derivative of the energy density functional. Then, differentiation of this local chemical potential with respect to the number of electrons leads to a local hardness that integrates to the hardness, and possesses a favourable property; namely, within any given electron system, it is in a local inverse relation with the Fukui function, which is known to be a proper indicator of local softness in the case of soft systems. Numerical tests for a few selected molecules and a detailed analysis, comparing the new definition of local hardness with the previous ones, show promising results.Comment: 30 pages (including 6 figures, 1 table

Nanoparticles Formed by Acoustic Destruction of Microbubbles and Their Utilization for Imaging and Effects on Therapy by High Intensity Focused Ultrasound.

This work reports that when PEG-lipid-shelled microbubbles with fluorocarbon interior (C4F10, C5F12, or C6F14) are subjected to ultrasound pulses, they produce metastable, fluid-filled nanoparticles that can be re-imaged upon administration of HIFU. The nanoparticles produced by destruction of the microbubbles (MBNPs) are of 150 nm average diameter and can be re-imaged for up to an hour after creation for C4F10, and for at least one day for C5F12. The active species were found to be fluid (gas or liquid) filled nanoparticles rather than lipid debris. The acoustic droplet vaporization threshold of the nanoparticles was found to vary with the vapor pressure of the encapsulated fluorocarbon, and integrated image brightness was found to increase dramatically when the temperature was raised above the normal boiling point of the fluorocarbon. Finally, the vaporization threshold decreases in serum as compared to buffer, and administration of HIFU to the nanoparticles caused breast cancer cells to completely detach from their culture substrate. This work demonstrates a new functionality of microbubbles that could serve as a platform technology for ultrasound-based theranostics.</p

Automated Quality Assessment of Space-Continuous Models for Pedestrian Dynamics

In this work we propose a methodology for assessment of pedestrian models continuous in space. With respect to the Kolmogorov-Smirnov distance between two data clouds, representing for instance simulated and the corresponding empirical data, we calculate an evaluation factor between zero and one. Based on the value of the herein developed factor, we make a statement about the goodness of the model under evaluation. Moreover this process can be repeated in an automatic way in order to maximize the above mentioned factor and hence determine the optimal set of model parameters.Comment: 8 pages, 3 figures, accepted at the Proceedings of Traffic and Granular Flow '1

Automatic extraction of candidate nomenclature terms using the doublet method

BACKGROUND: New terminology continuously enters the biomedical literature. How can curators identify new terms that can be added to existing nomenclatures? The most direct method, and one that has served well, involves reading the current literature. The scholarly curator adds new terms as they are encountered. Present-day scholars are severely challenged by the enormous volume of biomedical literature. Curators of medical nomenclatures need computational assistance if they hope to keep their terminologies current. The purpose of this paper is to describe a method of rapidly extracting new, candidate terms from huge volumes of biomedical text. The resulting lists of terms can be quickly reviewed by curators and added to nomenclatures, if appropriate. The candidate term extractor uses a variation of the previously described doublet coding method. The algorithm, which operates on virtually any nomenclature, derives from the observation that most terms within a knowledge domain are composed entirely of word combinations found in other terms from the same knowledge domain. Terms can be expressed as sequences of overlapping word doublets that have more specific meaning than the individual words that compose the term. The algorithm parses through text, finding contiguous sequences of word doublets that are known to occur somewhere in the reference nomenclature. When a sequence of matching word doublets is encountered, it is compared with whole terms already included in the nomenclature. If the doublet sequence is not already in the nomenclature, it is extracted as a candidate new term. Candidate new terms can be reviewed by a curator to determine if they should be added to the nomenclature. An implementation of the algorithm is demonstrated, using a corpus of published abstracts obtained through the National Library of Medicine's PubMed query service and using "The developmental lineage classification and taxonomy of neoplasms" as a reference nomenclature. RESULTS: A 31+ Megabyte corpus of pathology journal abstracts was parsed using the doublet extraction method. This corpus consisted of 4,289 records, each containing an abstract title. The total number of words included in the abstract titles was 50,547. New candidate terms for the nomenclature were automatically extracted from the titles of abstracts in the corpus. Total execution time on a desktop computer with CPU speed of 2.79 GHz was 2 seconds. The resulting output consisted of 313 new candidate terms, each consisting of concatenated doublets found in the reference nomenclature. Human review of the 313 candidate terms yielded a list of 285 terms approved by a curator. A final automatic extraction of duplicate terms yielded a final list of 222 new terms (71% of the original 313 extracted candidate terms) that could be added to the reference nomenclature. CONCLUSION: The doublet method for automatically extracting candidate nomenclature terms can be used to quickly find new terms from vast amounts of text. The method can be immediately adapted for virtually any text and any nomenclature. An implementation of the algorithm, in the Perl programming language, is provided with this article

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022

Nanoparticles Formed by Acoustic Destruction of Microbubbles and Their Utilization for Imaging and Effects on Therapy by High Intensity Focused Ultrasound

This work reports that when PEG-lipid-shelled microbubbles with fluorocarbon interior (C(4)F(10), C(5)F(12), or C(6)F(14)) are subjected to ultrasound pulses, they produce metastable, fluid-filled nanoparticles that can be re-imaged upon administration of HIFU. The nanoparticles produced by destruction of the microbubbles (MBNPs) are of 150 nm average diameter and can be re-imaged for up to an hour after creation for C (4)F(10), and for at least one day for C(5)F(12). The active species were found to be fluid (gas or liquid) filled nanoparticles rather than lipid debris. The acoustic droplet vaporization threshold of the nanoparticles was found to vary with the vapor pressure of the encapsulated fluorocarbon, and integrated image brightness was found to increase dramatically when the temperature was raised above the normal boiling point of the fluorocarbon. Finally, the vaporization threshold decreases in serum as compared to buffer, and administration of HIFU to the nanoparticles caused breast cancer cells to completely detach from their culture substrate. This work demonstrates a new functionality of microbubbles that could serve as a platform technology for ultrasound-based theranostics