Route Mapping Research Articles

Application of Reaction Path Search Calculations to Potential Energy Surface Fits.

There has been significant progress in recent years in the use of machine learning techniques to model high-dimensional reactive potential energy surfaces using large-scale data obtained from ab initio electronic structure calculations. In these methods, the strategy used to gather data becomes a key issue as the molecular size increases. In this work, we examine the applicability of the reaction path search algorithm implemented in the Global Reaction Route Mapping (GRRM) code as a data-gathering approach. The electronic energies and gradients sampled by using the GRRM calculation are directly used in potential energy surface fitting to a permutationally invariant polynomial function. This simple approach was applied to the HNS and HCNO reaction systems, and we found that the fitted potential energy surfaces reasonably reproduce the features of the electronic structure calculations used in the GRRM calculations. This suggests that the GRRM sampling scheme can be used to construct an initial potential energy surface.

Non‐adiabatic dynamic of atmospheric unimolecular photochemical reactions of 4,4‐difluoro‐crotonaldehyde using TD‐DFT and TSH approaches

AbstractPhotochemical reactions of small molecules occur upon irradiation by ultraviolet or visible light, and they are a very important chemical processes in the Earth's atmosphere because they impact our quality of life and health. Small‐unsaturated carbonyl compounds play an important role in the chemistry of the polluted troposphere. The fluorinated aldehydes are very reactive under the sunlight driving to species that trigger more atmospheric reactions. This paper is focused on a theoretical study of the photochemistry of difluoro‐crotonaldehyde using static and dynamic calculations by combination of global reaction route mapping and trajectory surface hopping approach. The static analysis of the electronic and geometrical structures at the critical points allowed to rationalize the possible pathways that interconnect the stationary and crossing points in order to get a map of the unimolecular photochemical reactions which take place. The time evolution of the electronic states and the degrees of freedom enabled the identification of the requirements to follow the most probable deactivation pathways. This article reports the unimolecular deactivation pathways after the electronic excitation of the trans and cis isomers. In both cases, the excitation energies were calculated and compared with the analogues in the crotonaldehyde in order to elucidate the effect of fluorine atoms on the electronic structure and stabilities. After the initial excitations to the ππ* excited states, the main deactivation channels follow non‐adiabatic pathways via S1/S0 conical intersections. Ultrafast processes leading to the early activation of the S1 govern the decay of the difluoro‐crotonaldehyde. Depending on the nature of the S1 state before the crossing with the S0, the system can follow several reaction pathways. The main photochemical processes observed were the cis‐trans isomerization, the Norrish type I reaction (α‐cleavage), Norrish type II reaction (γ‐hydrogen abstraction) and fluorine photodissociation. The time scale, the molecular deformations and the electronic states implied for the different photochemical processes, as well as how these compete with the photophysical deactivation are discussed.

Collaborative determination of flood shelter and evacuation route in a flooded area in Rumbai Subdistrict, Pekanbaru

Floods in Pekanbaru City have often hit the region along the Siak river, including the Rumbai subdistrict. Disasters such as floods have detrimental impacts on society, including a massive loss of lives. However, several strategies can minimize the impacts of flooding, including making a plan evacuation route mapping with Geographic Information Systems (GIS). This is a planning-based analysis of data using the algorithm djikstra for result pathways for efficient and effective evacuation. The evacuation routes involve seven simulation parameter modeling, specifically flood, length path, wide roads, road conditions, road materials, presence or absence of bridges, and the road’s direction. These parameters are processed using algoritma djikstra to generate the appropriate evacuation routes based on study area conditions. The analysis focuses on one evacuation route in Palas and the other six in Sri Meranti Village. The routes in Palas Village lead to the evacuation place of the Al-Jihad Mosque, while those in Sri Meranti Village heads to Al-Ikhlas Mosque, MDA Aula Rumbai, Nurul Haq Mosque, M Nurul Mosque, vacant land, and Stadium Parking Area.

A Unified Database Solution to Process BIM and GIS Data

For many years, the objective of spatial databases created using Geographic Information System (GIS) technology was to provide information about large spaces and areas outside of buildings. Building Information Modeling (BIM) technology focused mainly on small spaces, indoor and outdoor, targeted at other users and slightly different applications, was developed simultaneously for several dozen years. The significant development of GIS technology and new tools for quick data acquisition (e.g., laser scanning) and growing user needs resulted in the geoinformation modeling of the space inside buildings as well. BIM, on the other hand, began to be used for increasingly larger spaces outside buildings. Technology developers, users, and scientists started to notice that works turned out to be repetitive and that combining two different technologies is necessary; however, it is not simple. The research presented in the article is another attempt at connecting the world of BIM and GIS. The proposed integrated database environment of BIM/GIS spatial data makes it possible to store GIS and BIM data, enabling the use of the same data by both types of systems simultaneously and in a consistent manner. This allows BIM systems to to obtain simultaneous access to BIM and GIS data, which may be needed in, for example, the process of analyzing a building and its immediate surroundings. At the same time, GIS can obtain up-to-date building data necessary for spatial analyses, building management, or route mapping in navigation applications. The concept proposed in this article assumes a pragmatic approach, which is based on sharing Industry Foundation Classes (IFC) and CityGML schemas from a single database for BIM and GIS applications in their practically original form using an additional integrated BIM-GIS schema, called BIGI-S. The research joins some other works in this field, complementing them and adding a new perspective. This paper describes the concept of this solution, including specific data structures, data conversion algorithms, and a prototype solution. The tests carried out by the authors prove the robustness of the adopted concept and its technical feasibility.

Developing an Introductory UAV/Drone Mapping Training Program for Seagrass Monitoring and Research

Unoccupied Aerial Vehicles (UAVs), or drone technologies, with their high spatial resolution, temporal flexibility, and ability to repeat photogrammetry, afford a significant advancement in other remote sensing approaches for coastal mapping, habitat monitoring, and environmental management. However, geographical drone mapping and in situ fieldwork often come with a steep learning curve requiring a background in drone operations, Geographic Information Systems (GIS), remote sensing and related analytical techniques. Such a learning curve can be an obstacle for field implementation for researchers, community organizations and citizen scientists wishing to include introductory drone operations into their work. In this study, we develop a comprehensive drone training program for research partners and community members to use cost-effective, consumer-quality drones to engage in introductory drone mapping of coastal seagrass monitoring sites along the west coast of North America. As a first step toward a longer-term Public Participation GIS process in the study area, the training program includes lessons for beginner drone users related to flying drones, autonomous route planning and mapping, field safety, GIS analysis, image correction and processing, and Federal Aviation Administration (FAA) certification and regulations. Training our research partners and students, who are in most cases novice users, is the first step in a larger process to increase participation in a broader project for seagrass monitoring in our case study. While our training program originated in the United States, we discuss our experiences for research partners and communities around the globe to become more confident in introductory drone operations for basic science. In particular, our work targets novice users without a strong background in geographic research or remote sensing. Such training provides technical guidance on the implementation of a drone mapping program for coastal research, and synthesizes our approaches to provide broad guidance for using drones in support of a developing Public Participation GIS process.

Safe Route Mapping of Roadways Using Multiple Sourced Data

The use of systematic techniques with historical crash data and qualitative measures has long been a common practice to identify the problematic road features and develop countermeasures to mitigate the crash risk in crash-prone locations. This paper proposes a novel approach, <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">Safe Route Mapping</i> ( <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">SRM</i> ) model that integrates crash-based estimates with conflict risks computed from driver-based data to score the safety of roadways. An advanced Safety Performance Function (SPF) estimates the number of crashes, and a driver-based model computes dynamic conflict risk measures from driver and traffic data. In real-life implementations of the proposed methodology, the driver-based data and traffic data can be collected from vehicles or infrastructure-based data sources, including smartphones. We demonstrate the methodology using real historical crash data and simulated driver-based data obtained from VISSIM and SSAM. We show safety risk heat maps for the example roadway and illustrate how these maps change with driver types and traffic volumes. The proposed methodology fills the existing gaps in the use of near real-time dynamic data to designate safe corridors, dispatch law enforcement, and plan safety projects. Drivers can also use the road heat maps for situational awareness and trip planning.

Molecular dynamics simulation of cross-linking processes and material properties for epoxy resins using first-principle calculation combined with global reaction route mapping algorithms

Herein, epoxy resin is cured by coupling quantum chemical calculations with molecular dynamics simulations that enable the prediction of material characteristics with fewer artificial parameters. A polymer network is formed by the reaction between base resin and curing agent. The reaction uses activation energy and heat of formation data obtained by first-principle calculations coupled with global reaction route mapping algorithms. Density, glass-transition temperature, Young’s modulus, and curing conversion are used to validate the procedure. Experimental and simulation results indicate that base resin with multi-functional reaction groups increase glass-transition temperature and Young’s modulus because of cross-linking at the molecular scale.

Justification of Possible Casualty-Reduction Countermeasures Based on Global Tsunami Hazard Assessment for Tsunami-Prone Regions over the Past 400 Years

Tsunami hazards can be considered as multiregional in their impacts, as transoceanic waves can propagate beyond local areas, as evidenced in recent tsunami events, e.g., the 2004 Indian Ocean and 2011 Great East Japan tsunamis. However, in a single event, the characteristics of a tsunami (wave amplitude and arrival time) can differ from location to location, due to a myriad of reasons including distance from the source, bathymetry of the seafloor, and local effects. Tsunami countermeasures cannot be similarly applied globally. It is prudent to investigate tsunami hazard characteristics at a regional scale in order to evaluate suitable tsunami countermeasures. On this basis, approximately 300 major historical tsunamis have been reproduced in this study based on seismic records over the last 400 years. In this study, numerical analysis was performed to reproduce tsunami waveforms at each global tidal station, and numerical results were verified by comparing them with the 2011 Great East Japan tsunami record data. Non-structural tsunami countermeasures were proposed and selected for each region based on two main criteria – wave amplitudes and arrival times. Evaluation of selected countermeasures indicate that planning for evacuation processes (such as evacuation route mapping, signage and evacuation drills) are important in all situations. For local large tsunamis, evacuation drills are essential to ensure a community is well prepared for self-evacuation due to the short amount of time available for evacuation. Early warning systems were most effective where tsunamis are of large and distant origins. On the other hand, it would be more appropriate to invest in public alert systems for tsunamis of smaller magnitudes. Using these selection criteria, combinations of countermeasures were proposed for each region to focus their attention on, based on the simulated results of the historical tsunami events. The end-goal of this study is to inform decision-making processes and regional planning of tsunami disaster management.

Evacuation Route Mapping Based on Tsunami Hazard Area on Sawarna Tourist Village, Bayah, Lebak

Sawarna Village is a tourism village located on the southern coast of Lebak Regency, Banten and directly facing the Indonesian Ocean. The geographical location of Sawarna village might potentially affected by earthquake and tsunami disaster. Beside the local residents, tourists are also affected by the earthquake and tsunami. This research aims to determine the areas affected by the tsunami disaster and determining the evacuation route, especially the pathway from the location of attractions. Data obtained from the images of DEM IFSAR and Google Earth as well as field survey results. GIS analysis network was used as data analysis technique. The result showed the tsunami’s hazard area in Sawarna Village covers about 347.62 Ha, with a high risk level of 270.38 (77.78%). The tsunami hazard area covers all the sights and settlements along the coast, south of the village road and the border of the river. The evacuation direction of the tourist objects is straight away from the beach but away from the river. Meanwhile, the direction of evacuation in the settlement follows the road and away from the river to the nearby hill.

Mechanism and kinetics of astrophysically relevant gas-phase stereoinversion in glutamic acid: A computational study

Enantiomeric excess of amino acids observed in the meteoritic samples of carbonaceous chondrites has incited many researchers to search for an extra-terrestrial origin of life on prebiotic Earth. However, in a non-catalytic environment, only racemic amino acids are synthesized. This computational quantum-mechanical study explores non-catalytic mechanistic pathways for stereoinversion in proteinogenic L-glutamic acid, which may be observable under gas-phase conditions of interstellar medium (ISM). The multi-step stereoinversion pathways proposed in this study are traced through a global reaction route mapping (GRRM) strategy utilizing density-functional and coupled-cluster theories. Notably, a few of the pathways are observed to proceed through simultaneous intramolecular hydrogen atom and proton transfer as well as through a proton-coupled electron transfer mechanism. The intermediates explored along the stereoinversion pathways resemble ammonium ylide and imine, the key ingredients in Strecker synthesis of amino acids. The thermodynamic and kinetic analysis of the stereoinversion pathways in different temperature regions of ISM are also carried out, predicting the streoinversion to proceed over any dissociation of intermediates and conformers of glutamic acid along the pathways. However, initial step of the pathways involves an unsurmountable energy barrier though the key step responsible for stereoinversion has a very low energy barrier and is predicted to proceeds with significant rates. The work suggests the possibility of observing stereoinversion of glutamic acid in the warmer regions of ISM.

Patient Perceptions of New Robotic Technologies in Clinical Restorative Dentistry.

Patient perception research has failed to focus on burgeoning technology within the dental field. Specifically, researchers have yet to focus on developing robotic technologies which are being utilized by dentists to help perform certain procedures with added precision and route mapping. The current study attempts to fill the gap created by a lack of intersection between dental technology research, consumer perceptions research, and automation research. The current research takes a two-study approach, with study 1 investigating if gender or price of the procedure affects willingness to undergo a robotic dental procedure. Study 2 further investigates this phenomenon, identifying ten separate types of dental procedures (ranging from minimally invasive to extremely invasive) to further understand consumer perceptions. Results indicate that females are less willing to undergo a robotic dental procedure, and that participants in general are more willing to undergo a procedure if it is half price than if it full price. Willingness is influenced by gender and the type of procedure being performed - participants were less willing to undergo invasive procedures such as gum surgery than noninvasive procedures such as teeth whitening. These results, and their theoretical and practical significance are discussed.

A framework: Implementation of smart city concept towards evacuation route mapping in disaster management system

Due to the complex nature of disaster, elaborating smart city environment has being important matter in term of enhancing the resilience, awareness and preparedness. Therefore, this research propose a collaborative framework of disaster awareness system that can integrate multiple data resources in smart city ecosystem. The system architecture consist of four tiers; (1) sensor tier, which is responsible for retrieving and updating information about reality from sensors; (2) database tier, which is responsible for collecting information from related domain resources (3) decision support tier, with respect to examine the continuously updated situations for making emergency decision; and (4) alert tier, which is responsible for informing and warning citizens who living within risk area. By using earthquake impact assessment of Taiwan earthquake, the framework is built in knowledge to evaluate service area of hospital and provide evacuation route using network analyst. From infrastructure perspective, standards are introduced to resolve the various heterogeneity issues between different stakeholders. The result of hospital service area analysis is 1207 km2 and decreases about 474.5 km2 after the earthquake. Moreover, the comparison of route analysis between before and after earthquake indicates that the implementation of smart city concept and network analyst sussessfully minimize travel time until 10 minutes.

Rationalizing Urban Transportation using Smart Card Data

The urban population in 2014 accounted for 54% of the total global population, up from 34% in 1960, and continues to grow. The global urban population is expected to grow approximately 1.84%, 1.63% and 1.44% between 2015 and 2020, 2020 and 2025, and 2025 and 2030 respectively. This growing population puts pressure on government not only to accommodate the current and potential citizens but also provide them facilities and services for a better living standard. Providing a sustainable growing environment for the citizens is the biggest challenge for the government. As the populations increase, complexity network of transportation, water and sanitation, emergency services, etc. will increase many folds. SMART CITY Mission is being implemented to resolve this issue. As the cities turn smart, so should the transportation facilities. India on June 2018 had only 20 cities with populations of over 500,000 have organized public transport systems, pointing to the large gap to be bridged in their journey to turn smart. The aim of this paper is to examine the impact of smart card data from public transport for improving the predictions and planning of public transport usage and congestions. The mobile apps like M-Indicator, Google Maps don’t interlink, do not have a real time tracking of vehicles, fare distribution, congestion-based route mapping for public transportation. These factors are addressed in the paper with its advantages and disadvantages. This paper also talks about how information from smart card is to be extracted, how Big Data is to be managed and finally come to a smart, sustainable Urban Transit System. This paper also brings into light the data security issues and measures to curb those issues. This paper proposes and emphasizes on a single smart card for all modes of public transport

Exploration of Unimolecular and Bimolecular Pathways for Nitrile N‐Oxide Isomerization to Isocyanate Through Global Reaction Route Mapping Techniques

Mechanisms of the unimolecular and bimolecular isomerization of nitrile N‐oxide to isocyanate were investigated by quantum chemical calculations using the global reaction route mapping (GRRM) technique, which consists of the anharmonic downward distortion following (ADDF) and multi‐component artificial force induced reaction (AFIR) methods, which can exhaustively search reaction paths. In the unimolecular isomerization, isomerization paths of nitrile N‐oxide to isocyanate were exhaustively explored by the ADDF method. The energetically lowest path for 2,6‐dimethoxybenzonitrile oxide (Ar–CNO) isomerization was via oxazirine intermediate formation, which was the rate‐determining step with an activation free energy of 56.8 kcal mol–1. The high activation free energy indicates that the isomerization hardly proceeds as a thermal unimolecular reaction. Next, the bimolecular isomerization paths of Ar–CNO were explored for diradical addition, [3+2] and [3+3] cycloadditions, and self‐catalyzed isomerization through the AFIR method. The diradical addition was the energetically lowest path with an activation free energy of 55.4 kcal mol–1. Although the bimolecular isomerization was energetically favorable than the unimolecular isomerization, its activation free energy was still high for the reaction to proceed under thermal conditions. Exhaustive path searching for these unimolecular and bimolecular isomerizations suggest that these reactions are catalyzed by acid or base.

School Route Mapping in Semarang

This paper aims to examines some routes for children go in to school, so the route can lead their parents to choose a travel mode for their children to go to school. The methods used in this research is GIS mapping and spatial distribution analysis. This mapping route refers to parents where parents ussually take their children to school to be dominant, even for distance the school less than 1 km. This mapping attempts to promote walking and cycling to school for children based on the concentration of the location of the student’s residence with a range of distance from the school location less than 1000 meters or more than 1000 meters. Therefore, the mapping process can help the parents to make a decision for transportation modal choice.

Design and Validation of a Computational Program for Analysing Mental Maps: Aram Mental Map Analyzer

Considering citizens’ perceptions of their living environment is very helpful in making the right decisions for city planners who intend to build a sustainable society. Mental map analyses are widely used in understanding the level of perception of individuals regarding the surrounding environment. The present study introduces Aram Mental Map Analyzer (AMMA), an open-source program, which allows researchers to use special features and new analytical methods to receive outputs in numerical data and analytical maps with greater accuracy and speed. AMMA performance is contingent upon two principles of accuracy and complexity, the accuracy of the program is measured by Accuracy Placed Landmarks (APL) and General Orientation (GO), which respectively analyses the landmark placement accuracy and the main route mapping accuracy. Also, the complexity section is examined through two analyses Cell Percentage (CP) and General Structure (GS), which calculates the complexity of citizens’ perception of space based on the criteria derived from previous studies. AMMA examines all the dimensions and features of the graphic maps and its outputs have a wide range of valid and differentiated information, which is tailored to the research and information subject matter that is required.

Should I Stay or Should I Go? Assessing Intermodal and Synchromodal Resilience from a Decentralized Perspective

Synchromodal transport incorporates real-time events in a dynamic manner in order to facilitate the most suitable selection of modes, routes and handling points. Up until now, current assessments rely on analytical models. Most of these models average distances for barges and trains via route mapping platforms that provide realistic distances for road only. To reflect on real-world developments more accurately, new thinking and modelling approaches are necessary to bridge academic models with physical transport processes. This paper introduces a computational model which computes movements of agents in geographically referenced space. The model captures stochastic parallel processes for each mode, and simulates decentralized delivery performance of each order in terms of cost, time and emissions at an operational level. Furthermore, we study the routing of individual orders and their responsiveness to disruptions. Computational experiments are performed within a case study which concerns imports of retail goods by unimodal truck transport from France to Belgium. Our findings show that dynamic synchromodal solutions cope with disturbances better, but unnecessary deviations and pro-activeness can also lead to negative effects when compared to static intermodal solutions

Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure.

The positron binding abilities of proline and its hydrated clusters were theoretically studied using multicomponent molecular orbital (MC_MO) calculations. Low-lying equilibrium structures of the neutral proline·(H2O) n ( n = 0-2) clusters were systematically explored with the aid of global reaction route mapping code. The positron binding energies were then calculated for the equilibrium structures. We found that the zwitterionic forms generally displayed high positron binding energies owing to their highly polar nature. We also found that nonzwitterionic forms can exhibit high positron binding energies if the addition of water significantly increases the total electric dipole moment. These results demonstrate that the most stable positron-bound proline·(H2O) n ( n = 1 and 2) structures are more stable than the most stable neutral structures, which implies that the attachment of a positron to a neutral hydrated proline cluster can induce structural changes if the positron-electron annihilation lifetime is sufficiently long relative to the time scale of nuclear motion. We also examined the influence of positron binding on the energy profiles of the proton transfer reactions from the nonzwitterionic form to the zwitterionic form.

Calculation of Free Energy Reaction Network of Alanine Polypeptide by Using Free Energy Reaction Route Mapping Method

Calculation of Free Energy Reaction Network of Alanine Polypeptide by Using Free Energy Reaction Route Mapping Method

Cholesterol-dependent effect of antidepressants on activation BDNF receptor (TRKB)

Enantiomeric excess of amino acids observed in the meteoritic samples of carbonaceous chondrites has incited many researchers to search for an extra-terrestrial origin of life on prebiotic Earth. However, in a non-catalytic environment, only racemic amino acids are synthesized. This computational quantum-mechanical study explores non-catalytic mechanistic pathways for stereoinversion in proteinogenic L-glutamic acid, which may be observable under gas-phase conditions of interstellar medium (ISM). The multi-step stereoinversion pathways proposed in this study are traced through a global reaction route mapping (GRRM) strategy utilizing density-functional and coupled-cluster theories. Notably, a few of the pathways are observed to proceed through simultaneous intramolecular hydrogen atom and proton transfer as well as through a proton-coupled electron transfer mechanism. The intermediates explored along the stereoinversion pathways resemble ammonium ylide and imine, the key ingredients in Strecker synthesis of amino acids. The thermodynamic and kinetic analysis of the stereoinversion pathways in different temperature regions of ISM are also carried out, predicting the streoinversion to proceed over any dissociation of intermediates and conformers of glutamic acid along the pathways. However, initial step of the pathways involves an unsurmountable energy barrier though the key step responsible for stereoinversion has a very low energy barrier and is predicted to proceeds with significant rates. The work suggests the possibility of observing stereoinversion of glutamic acid in the warmer regions of ISM.