PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)最新文献

{"title":"Rate constants and first-principles trajectories for attack at tetrahedral carbon: Role of molecular orientation on chiral selectivity","authors":"M. V. Rezende, Priscila Gomes dos Santos, N. Coutinho, F. Palazzetti, A. Lombardi, V. Carvalho-Silva","doi":"10.1063/1.5137927","DOIUrl":"https://doi.org/10.1063/1.5137927","url":null,"abstract":"Molecular orientation is an important tool for the characterization of dynamical and kinetic properties in collisional processes. The Aquilanti mechanism concerns the role played by molecular orientation in collisions with chirality discrimination. Here, the Aquilanti mechanism is observed by calculations of stationary points and simulations based on first-principle molecular dynamics on prototypical bimolecular nucleophilic substitution (SN2) and bimolecular elimination mechanisms (E2).","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81409425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of the learning curve in a foreign language study: The methods development","authors":"Z. Mukanova, D. B. Berg, M. Kit, E. Berg, A. Medvedev","doi":"10.1063/1.5137952","DOIUrl":"https://doi.org/10.1063/1.5137952","url":null,"abstract":"This article describes the outcome of the studies aimed at development of methods for obtaining the learning curve (LC) for foreign language learning. It also suggests ways for the use of the learning curves. Two types of LC were obtained: short-term and medium-term memorization. Comparative analysis of the two curves suggests that the subject continues learning for up to 14 hours after the completion of a flash memory session since medium-term memorization tests readings are consistently higher than those for the short-term memorization. The paper presents various approximations of the learning curve and the functions that fit best the LC for foreign language learning. Based on a comparison of the results of the approximations of the experimental LC by functions of various types a conclusion has been drawn that all of them provide satisfactory results, with logarithmic and polynomial approximations slightly better than the others. Based on these findings, forecasts for subsequent learning achievements and proposals for further studies are made.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78362293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screen representation of structural properties of alanine in polypeptide chains","authors":"C. Caglioti, R. S. Ferreira, F. Palazzetti, A. Lombardi, V. Aquilanti","doi":"10.1063/1.5137926","DOIUrl":"https://doi.org/10.1063/1.5137926","url":null,"abstract":"Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.Alternative to conventional structural diagrams that plot dihedral angles of aminoacids in the protein chains, the proposed screen representation is based on significant distances in the aminoacid unit. Here, we report the case of alanine, the simplest chiral aminoacid, both isolated and participating in about fifty peptidic chains, of length included between 43 and 2238 aminoacid units. We present comparison with the most stable conformer in the isolated form (NH2-CH-CH3-COOH), in order to find possible effects in bond lengths due to aminoacid substituents. We have also found that serine is the aminoacid most frequently connected to alanine. Screen points of alanine, when bounded to serine, are displayed and highlighted in order to evidence how this aminoacid, exemplary for the substituent groups, affects the alanine structure.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87899148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A functorial approach to analogous molecular systems","authors":"P. Mezey","doi":"10.1063/1.5137911","DOIUrl":"https://doi.org/10.1063/1.5137911","url":null,"abstract":"Functorial models of category theory are powerful tools used in many branches of mathematics, even in various computer languages such as Python, however, on an applied mathematics level, functors can also provide novel approaches and new types of systematizations of interrelations among scientific concepts and representations. In a somewhat simplified way, a functor can be thought of as a mathematical tool doing two things all at once: transforming both sets and mappings between those sets. For example, a functor can establish a connection between one entity, involving two sets and a family of transformations between them, and another entity, also involving some two sets and the family of transformations between those. In other words, such a functor transforms one pair of sets and the relations between them to another pair of sets and the relations between them.Functorial models of category theory are powerful tools used in many branches of mathematics, even in various computer languages such as Python, however, on an applied mathematics level, functors can also provide novel approaches and new types of systematizations of interrelations among scientific concepts and representations. In a somewhat simplified way, a functor can be thought of as a mathematical tool doing two things all at once: transforming both sets and mappings between those sets. For example, a functor can establish a connection between one entity, involving two sets and a family of transformations between them, and another entity, also involving some two sets and the family of transformations between those. In other words, such a functor transforms one pair of sets and the relations between them to another pair of sets and the relations between them.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87610181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Methods for predicting the production of natural resources","authors":"A. Tarasyev, J. Vasilev, Victoria Turygina, S. V. Kravchuk, Alyona E. Strelchuk","doi":"10.1063/1.5137943","DOIUrl":"https://doi.org/10.1063/1.5137943","url":null,"abstract":"","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82784460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Regression model of sales manager behavior: Forecast and experimental confirmation","authors":"A. Polozov, M. Kraev, A. V. Rolis, A. Noyakshev, A. Medvedev","doi":"10.1063/1.5137953","DOIUrl":"https://doi.org/10.1063/1.5137953","url":null,"abstract":"","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85435271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The international symposium of computational and mathematical modeling of biology and medicine targets in the ICCMSE","authors":"Dílson Silva, S. Missailidis","doi":"10.1063/1.5138056","DOIUrl":"https://doi.org/10.1063/1.5138056","url":null,"abstract":"Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.Along these last six years, we have been organizing the above titled symposium, focused in general, on biological targets, and more specifically on computational methods and tools applied to health and environmental themes. We have brought then a meaningful number of good talks and presentations broadcasting research results as well as a sort of correlated models. The use of computational methods and mathematical tools in biological and medicine targets has been successfully supporting scientists to understand physical and biological phenomena. As we recently discussed in our previous symposium, current technological advances allow the simulation of larger systems, with greater accuracy. Our expectation is that scientists take advantage of the increasing computational power now available to model and simulate more complex structures. In this sense each edition of the symposium registers the path we have been grooving along the time since we joined the ICCMSE to overtake this challenge.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82000429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unsupervised anomaly detection in time series exploiting local and global information","authors":"Emanuele La Malfa, G. Malfa","doi":"10.1063/1.5138100","DOIUrl":"https://doi.org/10.1063/1.5138100","url":null,"abstract":"We introduce a novel machine learning ensemble architecture for anomaly detection, that exploits global and local information from a 1d time series. A double step validation is performed to decide if a time period is anomalous: from one side a Long Short-Term Memory is trained to be reliable at forecasting, hence a parametric test on the forecasting’s error is used spot the anomalies. Concurrently, a Variational Autoencoder is trained to compress both global and local information from the series to a low-dimensional normal distribution, raising an anomaly if a time step’s likelihood is below a threshold. While anomaly detection with deep learning techniques often comes with the assumption that forecasting error is gaussian, we prove that this is in general a wrong assumption: we show that error function is better approximated by a distribution chosen dynamically. We validate our work on some public physical datasets, outperforming the current deep learning methods in terms of precision and recall.We introduce a novel machine learning ensemble architecture for anomaly detection, that exploits global and local information from a 1d time series. A double step validation is performed to decide if a time period is anomalous: from one side a Long Short-Term Memory is trained to be reliable at forecasting, hence a parametric test on the forecasting’s error is used spot the anomalies. Concurrently, a Variational Autoencoder is trained to compress both global and local information from the series to a low-dimensional normal distribution, raising an anomaly if a time step’s likelihood is below a threshold. While anomaly detection with deep learning techniques often comes with the assumption that forecasting error is gaussian, we prove that this is in general a wrong assumption: we show that error function is better approximated by a distribution chosen dynamically. We validate our work on some public physical datasets, outperforming the current deep learning methods in terms of precision and recall.","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77748165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of infrastructure: Application of TOD to Catania underground metro station","authors":"G. Acampa, F. Contino, M. Grasso, D. Ticali","doi":"10.1063/1.5138078","DOIUrl":"https://doi.org/10.1063/1.5138078","url":null,"abstract":"In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these conditions are changing as a consequence of the development of the underground metro network that connects the main city’s service centers like the hospitals, the university (and soon also the Airport) to the city center. To achieve sustainable transportation and resolve the aforementioned problems, we have applied TOD criteria to some of the main city’s transport junctions (selected using the Multi Criteria Decision Aid methodology) in order to fulfills the principle of sustainable transportation.In recent years, the concept of transit-oriented development (TOD) is increasingly applied to urban development based on the principles of smart growth and sustainable development. The growing complexity of urban systems and metropolitan areas requires an integrated strategic vision. This means addressing the issues of mobility and accessibility and their impact on the urban environment. Catania metropolitan area is characterized by a highly urbanized settlement with high percentage of urban sprawl. The General Master Plan of the city, shaped in 1964 and finally endorsed in 1969, severely reduced the opportunity for new developments by allocating areas for new urban facilities. The process of urban sprawl is mainly characterized by residential settlements. This aspect together with an inadequate road network and an insufficient public transport service brought to the growth of private cars on the roads, generating serious traffic congestion and making Catania based on a car-oriented model. Lately these co...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88642260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Irrecoverable collapse time for a fixed-hinge dry-stack arch under constant horizontal acceleration","authors":"Gabriel Stockdale, G. Milani, V. Sarhosis","doi":"10.1063/1.5138009","DOIUrl":"https://doi.org/10.1063/1.5138009","url":null,"abstract":"The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic equilibrium is established and utilized to decompose the static and kinematic energy contributions. The time-displacement domain is then defined from the resulting kinematic energy of the overloaded arch and used to evaluate the time where the kinematic energy exceeds the remaining work required for the loss of the kinematically admissible condition. This results in a simple analytical function linking excess static acceleration with a time limit of recovery.The collapse of dry-stack masonry arches results from the transformation of a static system to a mechanical state through the development of mechanical joints. The traditional failure condition is this mechanization through the formation of four-hinges in a kinematically admissible configuration. The first-order analysis of an arche’s seismic capacity is obtained through limit analysis (LA) approaches. One approach is the equilibrium assessment of the kinematic theorem through the use of a kinematic collapse load calculator (KCLC). Utilizing a custom KCLC developed and validated from an experimental arch, with the added control of the single degree-of-freedom rotations, an analytic solution is developed between the applied acceleration and the minimum time duration required for collapse. The collapse multiplier and arch centroid data is recorded for all the admissible conditions that exist in the spatial deformation propagation. From this information, the work required to collapse the arch under kinematic...","PeriodicalId":20565,"journal":{"name":"PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)","volume":"177 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91471842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}