Article
Materials Science, Composites
Yunfu Ou, Moumita Rana, Juan Jose Vilatela, Carlos Gonzalez
Summary: This paper investigates the micromechanics of structural power composites and explores the use of mechanical interconnection with structural matrix bridges to alleviate delamination risks. The results provide a validated methodology for designing laminated structural composites with a tailored balance of multi-functional properties.
COMPOSITES SCIENCE AND TECHNOLOGY
(2022)
Article
Engineering, Electrical & Electronic
Masatoshi Uno, Dexiao Cheng, Satoru Onodera, Yuta Sasama
Summary: This article proposes a bidirectional buck-boost converter using cascaded energy storage modules to address the issues of ordinary modular energy storage systems. By adjusting the duty cycle of the half-bridge cells, the module voltages can be equalized, and the cascaded structure effectively increases the switching frequency.
IEEE TRANSACTIONS ON POWER ELECTRONICS
(2023)
Article
Physics, Fluids & Plasmas
Dilimulati Aierken, Michael Bachmann
Summary: The study shows that a bifurcation of the coil-globule transition line occurs for polymers with a bending stiffness above a threshold value, which is revealed through a systematic microcanonical inflection-point analysis of precise numerical results obtained in extensive generalized-ensemble Monte Carlo simulations. The region between the toroidal and random-coil phases is dominated by structures transitioning from hairpins to loops as the energy decreases. Conventional canonical statistical analysis is unable to identify these separate phases.
Article
Computer Science, Interdisciplinary Applications
Tyler R. Josephson, Paul J. Dauenhauer, Michael Tsapatsis, J. Ilja Siepmann
Summary: Hierarchical zeolites with micropores and mesopores were studied using Monte Carlo simulations to investigate molecule distribution under elevated temperature and pressure. The adsorption behavior showed that alkanes fill micropores first, while furan and hexanoic acid preferentially adsorb on the mesopore surface. Hydrogen bonding interactions and mesopore condensation were observed, especially when hexanoic acid adsorption occurred in the presence of alkane solvents, suggesting potential for tuning selectivity and spatial distribution.
JOURNAL OF COMPUTATIONAL SCIENCE
(2021)
Article
Chemistry, Physical
Alejandro Martinez-Borquez, Victor M. Trejos, Areli J. Hernandez-Guzman, Alejandro Gil-Villegas
Summary: This study presents the thermodynamic and diffusion properties of a square-well fluid using Microcanonical-Ensemble perturbation theory (MEPT). It assesses the accuracy of MEPT for modeling real substances and investigates the phase behavior of binary square-well mixtures. The results show excellent agreement between MEPT and Gibbs Ensemble Monte Carlo simulation, highlighting the relevance of higher-order perturbation terms and the potential for modeling inhomogeneous systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Energy & Fuels
Masatoshi Uno, Qi Xu, Yusuke Sato
Summary: This paper proposes a series of transformerless single-switch integrated chargers that combine a charger and equalizer into a single unit, achieving a simplified system and circuit. Experimental tests demonstrate the charging and equalization performance of the proposed integrated charger.
Article
Engineering, Chemical
Minhua Zhang, Yuankang Wang, Shuhan Liu, Yan Zhang, Yingzhe Yu
Summary: In this study, the vapor-liquid phase equilibrium data of vinyl acrylate-acetate and vinyl acrylate-vinyl acetate binary systems were calculated and fitted to simulate the separation process of vinyl acetate. The results provide a foundation for the development of the separation process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Chemistry, Physical
Niklas Mayr, Michael Haring, Thomas Wallek
Summary: This paper proposes simulation protocols that use an auto-calibration strategy to parameterize Gibbs ensemble Monte Carlo simulations for Lennard-Jones fluids. These protocols have been deduced from various approaches proposed in literature and tested against both pure LJ fluids and their mixtures. The aim of these protocols is to reduce or avoid time-consuming pre-simulations by adjusting trial move limits, the number of attempted transfers, or the probability of attempted transfer during the equilibration phase. They can also be used as a starting point for simulating more complex molecules beyond LJ fluids. This new approach adjusts simulation parameters to ensure a sufficient number of successful trial moves, similar to a previously proposed trial move adjustment, and can be easily implemented in existing simulation code.
MOLECULAR SIMULATION
(2023)
Article
Chemistry, Multidisciplinary
Somphob Thompho, Siegfried Fritzsche, Tatiya Chokbunpiam, Tawun Remsungnen, Wolfhard Janke, Supot Hannongbua
Summary: The paper demonstrates through molecular simulations that a (9,9) carbon nanotube is highly efficient in separating nitrogen oxides from nitrogen in air, with a selectivity value reaching up to 3 × 10^3. This finding is significant for environmental protection and gas separation technology.
Article
Physics, Applied
Shubham Malviya, Joseph C. Tapia, Peng Bai
Summary: This paper describes the calculation of adsorption isotherms from molecular dynamics simulations using the two-phase thermodynamic model and the ideal adsorbed gas model. It proposes three routes to compute adsorption isotherms and compares the results with established Monte Carlo methods. The methods provided in this paper offer an alternative approach for computing adsorption isotherms and enable direct comparison with experiments.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Victor M. Trejos, Francisco Gamez
Summary: We systematically studied the vapor-liquid equilibria of prolate Kihara fluids with dipole and quadrupole moments using Monte Carlo simulations and perturbation theory methods. The good agreement between the two approaches provides insights into the general features of molecular models with a distribution of charge modeled as a dipole plus quadrupole moments. The validation of the equation of state leads to a rapid, uncommon, and powerful instrument to expand the boundaries of perturbation theory for molecular fluids and their mixtures.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Engineering, Electrical & Electronic
Diogo J. F. Reis, Jose Eduardo O. Pessanha
Summary: This paper presents an improved version of Hamiltonian Monte Carlo (HMC) method for voltage sags studies in power systems. By incorporating coefficient of variation and optimization strategy, the algorithm outperforms existing techniques in terms of average performance.
INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS
(2023)
Article
Chemistry, Physical
Tanawut Ploymeerusmee, Wolfhard Janke, Tawun Remsungnen, Supot Hannongbua, Tatiya Chokbunpiam
Summary: The application of several porous solids for the purification of methane from H2S is studied, and computer simulations are used to determine adsorption isotherms and separation selectivity. All investigated materials are suitable for the separation, but with varying efficiency. MIL-127(Fe) shows the highest selectivity for CH4/H2S at 2 bar and 250 K, reaching a value of about 250. The results initially suggest that the potential energy, free space inside the material, and metal oxide play important roles in the adsorption and separation of H2S from CH4.
MOLECULAR SIMULATION
(2022)
Article
Energy & Fuels
Masatoshi Uno, Ziyan Lin, Kakeru Koyama
Summary: This study investigated the voltage variation of electric double-layer capacitor (EDLC) modules and proposed a novel reconfigurable EDLC module with cell voltage equalization capability to improve energy utilization ratio.
Article
Energy & Fuels
Mohd Rizwan Khalid, M. S. Jamil Asghar, Mohammad Saad Alam, Salman Hameed, Irfan A. Khan
Summary: This paper validates an off-board electric vehicle charging station that meets the IEEE 519-2014 power quality standard, with experimental results showing high efficiency and the effectiveness of multi-phase transformer technology in reducing harmonic distortion and improving power factor.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Chemical
Tonnishtha Dasgupta, Sudeep N. Punnathanam, K. G. Ayappa
CHEMICAL ENGINEERING SCIENCE
(2015)
Article
Chemistry, Physical
Srikanth Ravipati, Sudeep N. Punnathanam
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Praveen K. Bommineni, Sudeep N. Punnathanam
FARADAY DISCUSSIONS
(2016)
Editorial Material
Chemistry, Physical
Vinothan N. Manoharan, Guruswamy Kumaraswamy, Madivala G. Basavaraj, Sanat Kumar, Siddharth Kulkarni, Ranjini Bandyopadhyay, Sudeep Punnathanam, Ajeet Srivastav, Lola Gonzalez-Garcia, G. V. Pavan Kumar, Daan Frenkel, Radhika Poojari, Priyadarshi Roy Chowdhury, Gourav Shrivastav, Mukta Tripathy, Vimala Sridurai, Alison Edwards, Madhura Som, B. L. V. Prasad, Lynn Walker, Neena S. John, Yon Ju-Nam, Yogesh M. Joshi, Nirmalya Bachhar, Charusita Chakravarty, Rajdip Bandyopadhyaya, Zakiya Shireen, Nicholas Kotov, Oleg Gang, Alamgir Karim, Mario Tagliazucchi, Erika Eiser, Andrea Tao
FARADAY DISCUSSIONS
(2016)
Editorial Material
Chemistry, Physical
Madhura Som, Sristi Majumdar, Nirmalya Bachhar, Guruswamy Kumaraswamy, G. V. Pavan Kumar, Vinothan N. Manoharan, Sanat Kumar, Madivala G. Basavaraj, Siddharth Kulkarni, Ranjini Bandyopadhyay, Sudeep Punnathanam, Himani Medhi, Ajeet Srivastav, Daan Frenkel, Mukta Tripathy, Erika Eiser, Lola Gonzalez-Garcia, Priyadarshi Roy Chowdhury, Jayant Singh, Vimala Sridurai, Alison Edwards, B. L. V. Prasad, Amit Kumar Singh, Michael Bockstaller, Neena S. John, Jyoti Seth, Mayank Misra, Charusita Chakravarty, Vandana Shinde, Rajdip Bandyopadhyaya, Jacques Jestin, Radhika Poojari, Nicholas Kotov, Oleg Gang, Alamgir Karim, Yon Ju-Nam, Steve Granick, Semen Chervinskii, Andrea Tao
FARADAY DISCUSSIONS
(2016)
Article
Chemistry, Physical
Praveen K. Bommineni, Sudeep N. Punnathanam
FARADAY DISCUSSIONS
(2016)
Editorial Material
Chemistry, Physical
Vinothan N. Manoharan, Guruswamy Kumaraswamy, Madivala G. Basavaraj, Sanat Kumar, Siddharth Kulkarni, Ranjini Bandyopadhyay, Sudeep Punnathanam, Ajeet Srivastav, Lola Gonzalez-Garcia, G. V. Pavan Kumar, Daan Frenkel, Radhika Poojari, Priyadarshi Roy Chowdhury, Gourav Shrivastav, Mukta Tripathy, Vimala Sridurai, Alison Edwards, Madhura Som, B. L. V. Prasad, Lynn Walker, Neena S. John, Yon Ju-Nam, Yogesh M. Joshi, Nirmalya Bachhar, Charusita Chakravarty, Rajdip Bandyopadhyaya, Zakiya Shireen, Nicholas Kotov, Oleg Gang, Alamgir Karim, Mario Tagliazucchi, Erika Eiser, Andrea Tao
FARADAY DISCUSSIONS
(2016)
Editorial Material
Chemistry, Physical
Madhura Som, Sristi Majumdar, Nirmalya Bachhar, Guruswamy Kumaraswamy, G. V. Pavan Kumar, Vinothan N. Manoharan, Sanat Kumar, Madivala G. Basavaraj, Siddharth Kulkarni, Ranjini Bandyopadhyay, Sudeep Punnathanam, Himani Medhi, Ajeet Srivastav, Daan Frenkel, Mukta Tripathy, Erika Eiser, Lola Gonzalez-Garcia, Priyadarshi Roy Chowdhury, Jayant Singh, Vimala Sridurai, Alison Edwards, B. L. V. Prasad, Amit Kumar Singh, Michael Bockstaller, Neena S. John, Jyoti Seth, Mayank Misra, Charusita Chakravarty, Vandana Shinde, Rajdip Bandyopadhyaya, Jacques Jestin, Radhika Poojari, Nicholas Kotov, Oleg Gang, Alamgir Karim, Yon Ju-Nam, Steve Granick, Semen Chervinskii, Andrea Tao
FARADAY DISCUSSIONS
(2016)
Article
Chemistry, Physical
Hari S. Ganesh, Sudeep N. Punnathanam
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2014)
Article
Thermodynamics
Srikanth Ravipati, Sudeep N. Punnathanam
FLUID PHASE EQUILIBRIA
(2014)
Article
Chemistry, Physical
Ganeshprasad Pavaskar, Sudeep N. Punnathanam
JOURNAL OF CHEMICAL PHYSICS
(2013)
Article
Chemistry, Physical
Srinivasa Rao Ganagalla, Sudeep N. Punnathanam
JOURNAL OF CHEMICAL PHYSICS
(2013)
Article
Chemistry, Physical
Sudeep N. Punnathanam
JOURNAL OF CHEMICAL PHYSICS
(2013)
Article
Chemistry, Physical
Srikanth Ravipati, Sudeep N. Punnathanam
JOURNAL OF PHYSICAL CHEMISTRY C
(2013)