Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (21)

Search Parameters:
Keywords = power bond graph

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
38 pages, 4787 KiB  
Article
Modeling and Simulation of Internal Incipient Faults in Electrical Transformers Using a Bond Graph Approach
by Arthur Cleary-Balderas, Gilberto Gonzalez-Avalos, Gerardo Ayala-Jaimes and Aaron Padilla Garcia
Energies 2025, 18(13), 3307; https://doi.org/10.3390/en18133307 - 24 Jun 2025
Viewed by 219
Abstract
Power transformers are a key piece of equipment located between the points of supply and consumption of electrical energy. Due to their continuous exposure to the environment, they may be subject to failure. Thus, the modeling of transformers subject to incipient faults using [...] Read more.
Power transformers are a key piece of equipment located between the points of supply and consumption of electrical energy. Due to their continuous exposure to the environment, they may be subject to failure. Thus, the modeling of transformers subject to incipient faults using a bond graph approach is presented in this study. In particular, incipient faults in the primary and secondary windings with respect to ground and a turn-to-turn fault in the primary winding are modeled. In order to develop a mathematical model capturing the incipient faults in transformers including magnetic saturation effects, a junction structure for the system applied to the bond graph model is proposed. The steady-state responses of the faulted transformer models using a bond graph approach are presented, leading to the proposal of a method for fault analysis in transformers with DC supply sources. Simulation results for the transformers with the different faults are presented, validating the results obtained according to expressions derived from the bond graph models. Full article
(This article belongs to the Special Issue Energy, Electrical and Power Engineering: 4th Edition)
Show Figures

Figure 1

37 pages, 10792 KiB  
Article
Three-Dimensional Visualization of Articulated Mechanisms: Coupling of Their Dynamic and Virtual Models Using the Example of Driving of the Omnidirectional Mobile Robot
by Vjekoslav Damic and Maida Cohodar Husic
Appl. Sci. 2025, 15(9), 5179; https://doi.org/10.3390/app15095179 - 7 May 2025
Viewed by 673
Abstract
This paper proposes a novel approach to the virtual 3D modeling of articulated mechanisms. It follows the widespread use of XML (eXtensible Markup Language) for various applications and defines a version of XML that is specially designed for the description of 3D geometric [...] Read more.
This paper proposes a novel approach to the virtual 3D modeling of articulated mechanisms. It follows the widespread use of XML (eXtensible Markup Language) for various applications and defines a version of XML that is specially designed for the description of 3D geometric models of articulated bodies. In addition, it shows how the 3D geometric model of a mechanism can be gradually developed through the use of suitably defined elements and stored in a corresponding XML file. The developed XML model is processed, and using a powerful VTK (Visualization Toolkit) library, the corresponding virtual model is built and shown on the computer screen. To drive the virtual model, the dynamic model of the mechanism is developed using Bond Graph modeling techniques. Virtual 3D geometric and dynamic models are created using the corresponding software packages: BonSim3D 2023 Visual and BondSim 2023. The models are interconnected by a two-way named pipe. During the simulation of the dynamic model, the parameters necessary to drive the virtual model (e.g., the joint displacements) are collected and sent to the virtual model over the pipe. When the virtual model receives a package, the computer screen is updated by showing the new state of the mechanism. The approach is demonstrated using the example of a holonomic omnidirectional mobile robot. Full article
Show Figures

Figure 1

19 pages, 4830 KiB  
Article
Public Policies for the Energy Efficiency of Buildings in Mexico
by Mirna Castro-Bello, Lizbeth Gómez-Muñoz, Carlos Virgilio Marmolejo-Vega, Cornelio Morales-Morales, Eleazar Felipe Valencia-Díaz, José Filiberto Maldonado-Catalán and Carlos Marmolejo-Duarte
Buildings 2024, 14(11), 3437; https://doi.org/10.3390/buildings14113437 - 29 Oct 2024
Cited by 1 | Viewed by 2144
Abstract
In Latin America, the energy crisis has worsened due to the dependence on energy services and fossil fuel imports from highly industrialized countries at prices established by the international market; this is particularly relevant to the construction industry, which presents a significant deficit [...] Read more.
In Latin America, the energy crisis has worsened due to the dependence on energy services and fossil fuel imports from highly industrialized countries at prices established by the international market; this is particularly relevant to the construction industry, which presents a significant deficit in optimal energy consumption. Hence, some governments have established public policies to maximize the efficiency of these services and, at the same time, minimize the carbon footprint. In this research study, we reviewed the public policies, strategies, and incentives for energy efficiency (EE) implementation in the residential sector established by the Mexican government. A scoping review methodology was chosen and implemented in the following steps: 1. Research inquiry identification. 2. Determination of the relevant literature and studies. 3. The literature selection. 4. Data graphing. 5. Results collection, overview, and submission. In this systematic review, we identified five mandatory standards (NOM-008-ENER-2001, NOM-009-ENER-2014, NOM-018-ENER-2011, NOM-020-ENER-2011, and NOM-024-ENER-2012), six optional standards, four strategies (Green Mortgage, Integral Sustainable Improvement in Existing Housing, ECOCASA, and NAMA), and three kinds of incentives (green bonds, credit and interest rates (Green Mortgage, FIDE, and Ecocasa), and taxes (Income Tax Reduction)). As a result of the implementation of the above, as of December 2020, NAMA financed 5106 developers of 38 projects in 15 states; contributed to a reduction of 126,779 tons of CO2; and aided 19,913 people. From 2013 to December 2023, EcoCasa subsidized 71,440 households for a total of 224 projects in 25 states; contributed to a reduction of 2.6 million tons of CO2; aided 285,760 Mexicans; and issued EcoCasa certificates for 3,473,556 m2. The results of the EE indicators in residential buildings showed an increase in the housing unit number as well as an increase in household appliances, with those based on power consumption prevailing. The residential sector ranks third in power consumption in Mexico, consuming an estimated 790 pj, of which 76% corresponds to thermal energy and 24% to electric power. Among countries in Latin America and the Caribbean, Mexico has achieved an Energy Transition Index of 62%. Full article
(This article belongs to the Section Building Energy, Physics, Environment, and Systems)
Show Figures

Figure 1

23 pages, 7417 KiB  
Article
A Study on Fishing Vessel Energy System Optimization Using Bond Graphs
by Sang-Won Moon, Won-Sun Ruy and Kwang-Phil Park
J. Mar. Sci. Eng. 2024, 12(6), 903; https://doi.org/10.3390/jmse12060903 - 28 May 2024
Cited by 3 | Viewed by 2024
Abstract
Recently, environmental regulations have been strengthened due to climate change. This change comes in a way that limits emissions from ships in the shipbuilding industry. According to these changes, the trend of ship construction is changing installing pollutant emission reduction facilities such as [...] Read more.
Recently, environmental regulations have been strengthened due to climate change. This change comes in a way that limits emissions from ships in the shipbuilding industry. According to these changes, the trend of ship construction is changing installing pollutant emission reduction facilities such as scrubbers or applying alternative fuels such as low sulfur oil and LNG to satisfy rule requirements. However, these changes are focused on large ships. Small ships are limited in size. So, it is hard to install large facilities such as scrubbers and LNG propulsion systems, such as fishing boats that require operating space. In addition, in order to apply the pure electric propulsion method, there is a risk of marine distress during battery discharge. Therefore, the application of the electric–diesel hybrid propulsion method for small ships is being studied as a compromised solution. Since hybrid propulsion uses various energy sources, a method that can estimate effective efficiency is required for efficient operation. Therefore, in this study, a Bond graph is used to model the various energy sources of hybrid propulsion ships in an integrated manner. Furthermore, based on energy system modeling using the Bond graph, the study aims to propose a method for finding the optimal operational scenarios and reduction ratios for the entire voyage, considering the navigation feature of each different maritime region. In particular, the reduction gear is an important component at the junction of the power transmission of the hybrid propulsion ship. It is expected to be useful in the initial design stage as it can change the efficient operation performance with minimum design change. Full article
(This article belongs to the Special Issue Advancements in Power Management Systems for Hybrid Electric Vessels)
Show Figures

Figure 1

28 pages, 9032 KiB  
Article
Modeling and Simulation of Physical Systems Formed by Bond Graphs and Multibond Graphs
by Gilberto Gonzalez-Avalos, Noe Barrera Gallegos, Gerardo Ayala-Jaimes, Aaron Padilla Garcia, Luis Flaviano Ferreyra García and Aldo Jesus Parente Rodríguez
Symmetry 2023, 15(12), 2170; https://doi.org/10.3390/sym15122170 - 6 Dec 2023
Viewed by 1885
Abstract
Current physical systems are built in more that one coordinate: for example, electrical power systems, aeronautical systems and robotic systems can be modeled in multibond graphs (MBG). However, in these systems, some elements use only one axis or [...] Read more.
Current physical systems are built in more that one coordinate: for example, electrical power systems, aeronautical systems and robotic systems can be modeled in multibond graphs (MBG). However, in these systems, some elements use only one axis or dimension—for example, actuators and controllers—which can be modeled in bond graphs (BG). Therefore, in this paper, modeling of systems in multibond graphs and bond graphs (MBG-BG) is presented. Likewise, the junction structure of systems represented by (MBG-BG) is introduced. From this structure, mathematical modeling in the state space is presented. Likewise, modeling of systems on a platform (MBG-BG) can be seen as symmetric to the mathematical model that represents these systems. Finally, a synchronous generator modeled by (MBG-BG) as a case study is developed, and simulation results using 20-Sim software are shown. Furthermore, an electrical power system connected to the power supply of a DC motor as another case study is explained. Full article
(This article belongs to the Special Issue Symmetry in Graph Algorithms and Graph Theory III)
Show Figures

Figure 1

15 pages, 3315 KiB  
Article
Research into a Marine Helicopter Traction System and Its Dynamic Energy Consumption Characteristics
by Tuo Jia, Tucun Shao, Qian Liu, Pengcheng Yang, Zhinuo Li and Heng Zhang
Appl. Sci. 2023, 13(22), 12493; https://doi.org/10.3390/app132212493 - 19 Nov 2023
Cited by 1 | Viewed by 1718
Abstract
As countries attach great importance to the ocean-going navigation capability of ships, the energy consumption of shipborne equipment has attracted much attention. Although energy consumption analysis is a guiding method to improve energy efficiency, it often ignores the dynamic characteristics of the system. [...] Read more.
As countries attach great importance to the ocean-going navigation capability of ships, the energy consumption of shipborne equipment has attracted much attention. Although energy consumption analysis is a guiding method to improve energy efficiency, it often ignores the dynamic characteristics of the system. However, the traditional dynamic analysis method hardly considers the energy consumption characteristics of the system. In this paper, a new type of electric-driven helicopter traction system is designed based on the ASIST system. Combined with power bond graph theory, a system dynamic modeling method that considers both dynamic and energy consumption characteristics is proposed, and simulation analysis is carried out. The results indicate that the designed traction system in this study displays high responsiveness, robust, steady-state characteristics, and superior energy efficiency. When it engages with helicopter-borne aircraft, it swiftly transitions to a stable state within 0.2 s while preserving an efficient speed tracking effect under substantial load force, and no significant fluctuations are detected in the motor rotation rate or the helicopter movement velocity. Moreover, it presents a high energy utilization rate, achieving an impressive energy utilization rate of 84% per single working cycle. Simultaneously, the proposed modeling methodology is validated as sound and effective, particularly apt for the dynamic and power consumption analysis of marine complex machinery systems, guiding the high-efficiency design of the transmission system. Full article
Show Figures

Figure 1

25 pages, 11099 KiB  
Article
Motion Modelling of the Floating Bushing in an External Gear Pump Using Dimensional Analysis
by Miquel Torrent, Pedro Javier Gamez-Montero and Esteban Codina
Actuators 2023, 12(9), 338; https://doi.org/10.3390/act12090338 - 22 Aug 2023
Cited by 4 | Viewed by 2198
Abstract
A new approach to model the motion of floating bushings in external gear pumps is presented in this article, where lubrication conditions have been introduced using dimensional analysis. This model is based on Bond Graph diagrams and has been experimentally validated in lab [...] Read more.
A new approach to model the motion of floating bushings in external gear pumps is presented in this article, where lubrication conditions have been introduced using dimensional analysis. This model is based on Bond Graph diagrams and has been experimentally validated in lab tests measuring the movement of the floating bushing inside the gear pump by means of laser micrometers. The novelty of this research is the creation of a simple and experimentally validated tool for the behaviour study of these types of pumps, which allows the simulation of a dynamic rigid solid in a fluid boundary with clearances of the order of microns, without using powerful CFD tools, with very short execution times, and using conventional computational tools. The qualitative behaviour of the model with respect to the experimental results is very similar, adjusting the numerical values with very acceptable accuracies by taking into account the precision of the experimental measurements, and allows us to use the model to interpret the volumetric and mechanical efficiency variations according the operating conditions. Full article
(This article belongs to the Section Control Systems)
Show Figures

Figure 1

24 pages, 1527 KiB  
Article
Implementation of a Cascade Fault Tolerant Control and Fault Diagnosis Design for a Modular Power Supply
by Abdelaziz Zaidi, Oscar Barambones and Nadia Zanzouri
Actuators 2023, 12(3), 135; https://doi.org/10.3390/act12030135 - 22 Mar 2023
Cited by 4 | Viewed by 2671
Abstract
The main objective of this research work was to develop reliable and intelligent power sources for the future. To achieve this objective, a modular stand-alone solar energy-based direct current (DC) power supply was designed and implemented. The converter topology used is a two-stage [...] Read more.
The main objective of this research work was to develop reliable and intelligent power sources for the future. To achieve this objective, a modular stand-alone solar energy-based direct current (DC) power supply was designed and implemented. The converter topology used is a two-stage interleaved boost converter, which is monitored in closed loop. The diagnosis method is based on analytic redundancy relations (ARRs) deduced from the bond graph (BG) model, which can be used to detect the failures of power switches, sensors, and discrete components such as the output capacitor. The proposed supervision scheme including a passive fault-tolerant cascade proportional integral sliding mode control (PI-SMC) for the two-stage boost converter connected to a solar panel is suitable for real applications. Most model-based diagnosis approaches for power converters typically deal with open circuit and short circuit faults, but the proposed method offers the advantage of detecting the failures of other vital components. Practical experiments on a newly designed and constructed prototype, along with simulations under PSIM software, confirm the efficiency of the control scheme and the successful recovery of a faulty stage by manual isolation. In future work, the automation of this reconfiguration task could be based on the successful simulation results of the diagnosis method. Full article
(This article belongs to the Special Issue Actuators in 2022)
Show Figures

Figure 1

20 pages, 8931 KiB  
Article
Energy Consumption Analysis of Helicopter Traction Device: A Modeling Method Considering Both Dynamic and Energy Consumption Characteristics of Mechanical Systems
by Qian Liu, Zhuxin Zhang, Tuo Jia, Lixin Wang and Dingxuan Zhao
Energies 2022, 15(20), 7772; https://doi.org/10.3390/en15207772 - 20 Oct 2022
Cited by 2 | Viewed by 1860
Abstract
Since modern times, the increase in shipborne equipment has brought tremendous pressure to the energy supply system. Establishing an accurate and reliable energy consumption model that reflects the dynamic characteristics of the system will provide an essential theoretical reference for energy efficiency optimization. [...] Read more.
Since modern times, the increase in shipborne equipment has brought tremendous pressure to the energy supply system. Establishing an accurate and reliable energy consumption model that reflects the dynamic characteristics of the system will provide an essential theoretical reference for energy efficiency optimization. This paper proposes a modeling method that considers both the dynamic characteristics and energy consumption characteristics of the system, based on the power bond-graph theory. Firstly, the transmission principle and energy transfer process of hydraulic and electric helicopter traction devices are analyzed. Then, the energy consumption is analyzed, and the state equation and energy equation of the system are established. Finally, the simulation tests are carried out. The results show that the proposed dynamic modeling method is reasonable and effective and can well reflect the dynamic characteristics and energy consumption characteristics of the system. Full article
Show Figures

Figure 1

29 pages, 9287 KiB  
Article
Fault Diagnosis Using Bond Graphs in an Expert System
by Zhuoran Zhou, Zhanguo Ma, Yingying Jiang and Minjun Peng
Energies 2022, 15(15), 5703; https://doi.org/10.3390/en15155703 - 5 Aug 2022
Cited by 2 | Viewed by 2016
Abstract
A fault diagnosis method using bond graphs in an expert system is proposed for a reactor coolant system. Firstly, the time causality graph and the variable relationship graph are derived from the bond graph. Secondly, the fault signature matrix is obtained by combining [...] Read more.
A fault diagnosis method using bond graphs in an expert system is proposed for a reactor coolant system. Firstly, the time causality graph and the variable relationship graph are derived from the bond graph. Secondly, the fault signature matrix is obtained by combining the change relationship of fault parameters. Finally, the fault signature matrix is used as the rule of the inference engine design in the expert system for fault diagnosis. In this paper, the key equipment of the reactor coolant system is used to verify the fault diagnosis method of the bond graph expert system, and the path reasoning relationship between alarms is obtained, which can accurately obtain the deep knowledge required by the operators. A new idea for fault diagnosis in a nuclear power plant’s expert system is provided by this method. Full article
(This article belongs to the Section B4: Nuclear Energy)
Show Figures

Figure 1

25 pages, 11648 KiB  
Article
Electrical Aircraft Ship Integrated Secure and Traverse System Design and Key Characteristics Analysis
by Zhuxin Zhang, Qian Liu, Dingxuan Zhao, Lixin Wang and Tuo Jia
Appl. Sci. 2022, 12(5), 2603; https://doi.org/10.3390/app12052603 - 2 Mar 2022
Cited by 6 | Viewed by 4540
Abstract
The shipborne helicopter is an essential maritime combat force of the modern navy. However, as the most advanced shipborne helicopter landing assistance system, the ASIST still suffers from the significant disadvantage of the uncontrollable driving speed of the claw. This paper aims to [...] Read more.
The shipborne helicopter is an essential maritime combat force of the modern navy. However, as the most advanced shipborne helicopter landing assistance system, the ASIST still suffers from the significant disadvantage of the uncontrollable driving speed of the claw. This paper aims to propose an implementation scheme of the EASIST transmission system by selecting an asynchronous motor as the direct power source to solve the problem. On this basis, the speed controller is built by combining the vector control algorithm with an ANFIS control algorithm. In addition, the capture and traction characteristics of EASIST are analyzed, and the capture track of the claw and the maximum load in the traction process are obtained. Finally, the dynamics model of the transmission system is established by power bond graph theory, and the system simulation test is carried out. Simulation results show that the proposed EASIST reduces the capture time by about 60% and dramatically reduces the capture speed. And when towing the shipborne helicopter, EASIST can keep a good speed-tracking effect under the action of wildly varying load force. The research results of this paper are of great significance to broaden the application scope of ASIST and improve the traction efficiency, which plays a vital role in enhancing the combat effectiveness of shipborne helicopters. Full article
(This article belongs to the Section Mechanical Engineering)
Show Figures

Figure 1

18 pages, 6027 KiB  
Article
Research on Shipborne Helicopter Electric Rapid Secure Device: System Design, Modeling, and Simulation
by Zhuxin Zhang, Qian Liu, Dingxuan Zhao, Lixin Wang and Pengcheng Yang
Sensors 2022, 22(4), 1514; https://doi.org/10.3390/s22041514 - 15 Feb 2022
Cited by 8 | Viewed by 2522
Abstract
The research objective of this paper is to propose a new type of ERSD to solve the problem of the uncontrollable velocity of the claw in the current RSD. Firstly, the working characteristics of the RSD in ASIST are analyzed, and the design [...] Read more.
The research objective of this paper is to propose a new type of ERSD to solve the problem of the uncontrollable velocity of the claw in the current RSD. Firstly, the working characteristics of the RSD in ASIST are analyzed, and the design scheme of the transmission system of the ERSD is provided. The control system is designed by combining the vector control algorithm with the fuzzy adaptive PID control algorithm. On this basis, the trajectory planning of claw capture velocity is completed. Finally, the dynamics model of the transmission system of the ERSD is built by power bond graph theory, and the system simulation is carried out. The results show that the maximum capture time, velocity, and force were reduced by 47%, 53%, and 80%. In addition, when the ERSD is towing the helicopter, the mechanical claw can still provide good velocity tracking performance under a maximum interference load of 34,000 N. Full article
(This article belongs to the Section Intelligent Sensors)
Show Figures

Figure 1

24 pages, 5662 KiB  
Article
0D Dynamic Modeling and Experimental Characterization of a Biomass Boiler with Mass and Energy Balance
by Fateh Mameri, Eric Delacourt, Céline Morin and Jesse Schiffler
Entropy 2022, 24(2), 202; https://doi.org/10.3390/e24020202 - 28 Jan 2022
Cited by 1 | Viewed by 4488
Abstract
The paper presents an experimental study and a 0D dynamic modeling of a biomass boiler based on the Bond Graph formalism from mass and energy balance. The biomass boiler investigated in this study is an automatic pellet boiler with a nominal power of [...] Read more.
The paper presents an experimental study and a 0D dynamic modeling of a biomass boiler based on the Bond Graph formalism from mass and energy balance. The biomass boiler investigated in this study is an automatic pellet boiler with a nominal power of 30 kW with a fixed bed. The balances allow to model as time function the flue gas enthalpy flux variation and the thermal transfers between the flue gas and the walls of the boiler subsystems. The main objective is to build a model to represent the dynamic thermal behavior of the boiler. Indeed, small domestic boilers have discontinuous operating phases when the set temperature is reached. The global thermal transfer coefficients for the boiler subsystems are obtained according to an iterative calculation by inverse method. The boiler has an average efficiency of 67.5% under our operating conditions and the radiation is the dominant thermal transfer by reaching 97.6% of the total thermal transfers inside the combustion chamber. The understanding of the dynamic behavior of the boiler during the operating phases allows to evaluate its energy performances. The proposed model is both stimulated and validated using experimental results carried out on the boiler. Full article
(This article belongs to the Topic Artificial Intelligence and Sustainable Energy Systems)
Show Figures

Figure 1

22 pages, 1958 KiB  
Article
A Comparative Analysis of Brake-by-Wire Smart Actuators Using Optimization Strategies
by Ehsan Arasteh and Francis Assadian
Energies 2022, 15(2), 634; https://doi.org/10.3390/en15020634 - 17 Jan 2022
Cited by 19 | Viewed by 4189
Abstract
Since the automotive industry is shifting towards electrification, brake-by-wire technologies are becoming more prevalent. However, there has been little research comparing and optimizing brake-by-wire actuators in terms of their energy expenditure and response time. This paper investigates the comparison of three different smart [...] Read more.
Since the automotive industry is shifting towards electrification, brake-by-wire technologies are becoming more prevalent. However, there has been little research comparing and optimizing brake-by-wire actuators in terms of their energy expenditure and response time. This paper investigates the comparison of three different smart brake-by-wire actuators, Electro-Hydraulic Brakes (EHB), Electro-Mechanical Brakes (EMB), and Electronic Wedge Brakes (EWB), first by defining an objective metric and then using both linear and nonlinear optimization techniques. Modeling of the actuators is performed using the bond graph method. Then, the controllers are designed using a robust control strategy, Youla parameterization. After designing the controllers, two types of optimization are performed on the actuators. Optimizations are performed in two ways: 1. by linearizing the plants and optimizing using their transfer functions and 2. by nonlinear optimization of the plants in the closed-loop following a specific clamp force target. The objective metrics or the cost functions for these optimizations are chosen to be the energy usage of the plants during the closed-loop operation, maximum power requirement, and their dynamic responsiveness. Using this optimization framework, we can show a significant improvement in the energy usage of the actuators and slight improvements in their responsiveness. In the end, the actuators are compared in terms of their energy usage for sets of initial and optimized physical parameters. Full article
Show Figures

Figure 1

39 pages, 6816 KiB  
Review
Symmetry and Combinatorial Concepts for Cyclopolyarenes, Nanotubes and 2D-Sheets: Enumerations, Isomers, Structures Spectra & Properties
by Krishnan Balasubramanian
Symmetry 2022, 14(1), 34; https://doi.org/10.3390/sym14010034 - 28 Dec 2021
Cited by 5 | Viewed by 3517
Abstract
This review article highlights recent developments in symmetry, combinatorics, topology, entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials such as circumscribed-cyclopolyarenes and their heterocyclic analogs, carbon and heteronanotubes and heteronano wires, as well as tessellations of cyclopolyarenes, for example, kekulenes, [...] Read more.
This review article highlights recent developments in symmetry, combinatorics, topology, entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials such as circumscribed-cyclopolyarenes and their heterocyclic analogs, carbon and heteronanotubes and heteronano wires, as well as tessellations of cyclopolyarenes, for example, kekulenes, septulenes and octulenes. We establish that the generalization of Sheehan’s modification of Pólya’s theorem to all irreducible representations of point groups yields robust generating functions for the enumeration of chiral, achiral, position isomers, NMR, multiple quantum NMR and ESR hyperfine patterns. We also show distance, degree and graph entropy based topological measures combined with techniques for distance degree vector sequences, edge and vertex partitions of nanomaterials yield robust and powerful techniques for thermochemistry, bond energies and spectroscopic computations of these species. We have demonstrated the existence of isentropic tessellations of kekulenes which were further studied using combinatorial, topological and spectral techniques. The combinatorial generating functions obtained not only enumerate the chiral and achiral isomers but also aid in the machine construction of various spectroscopic and ESR hyperfine patterns of the nanomaterials that were considered in this review. Combinatorial and topological tools can become an integral part of robust machine learning techniques for rapid computation of the combinatorial library of isomers and their properties of nanomaterials. Future applications to metal organic frameworks and fullerene polymers are pointed out. Full article
Show Figures

Figure 1

Back to TopTop