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arXiv 2024年

作者： Li, Hang Li, Jian Fei, Hongzhu Hong, Guangyang Dong, Jinlu Yu, Aibing Key Laboratory of Structural Dynamics of Liaoning Province College of Sciences Northeastern University Shenyang110819 China ARC Research Hub for Computational Particle Technology Department of Chemical Engineering Monash University ClaytonVIC3800 Australia Centre for Simulation and Modelling of Particulate Systems Monash-Southeast University Joint Research Institute Suzhou China

Although granular materials are the second most processed in industry after water, the theoretical study of granules-structure interactions is not as advanced as that of fluid-structure interactions due to the lack of a unified view of the constitutive relation of granular materials. In the previous work [1], the theoretical model of granules-beam coupled vibration was developed and verified by experiments. However, it was also found that the system exhibits significant stiffness-softening Duffing characteristics even under micro-vibration, which implies that chaotic responses may be reached under certain conditions. To reveal the route and critical conditions for the system to enter chaos, in the present work, the chaotic dynamics of the system are studied. In qualitative analysis, Melnikov method is applied to analyze the instability behavior of the perturbed heteroclinic orbit of the system, thus the critical condition for the system to enter Smale horseshoe chaos, i.e., the Melnikov criterion, is obtained. The validity of the criterion is verified numerically. In experimental studies, the existence of chaotic responses and the route to chaos for granules-beam coupled vibrations is revealed. The experimental results suggest that the system response first experiences symmetry-breaking then undergoes a complete period-doubling cascade, and finally enters single-scroll chaos. In addition, although the Additional Dynamic Load (ADL) generated by granular media is highly complicated, a general and simple evolution pattern of the chaos threshold is found by parametric experiments, which is also supported by the Melnikov criterion. In short, the chaotic dynamics of granules-beam coupled vibration is revealed, which is a contribution to the engineering vibration aspect. On the theoretical side, an impressive result lies in that for the first time, the Melnikov criterion of such fractional-order systems is obtained in a global and closed form, which provides, respectively,

关键词： Granulation

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Balancing Ventilation Performance and Energy Conservation: An Integrated Multi-Objective Optimization and Preference Decision-Making Model for Optimizing Impinging Jet Ventilation

SSRN

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SSRN 2023年

作者： Dianyu, E. Tan, Cong Li, Jing Shi, Guangsi Liu, Yonggang Liu, Sida Yi, Lei Zhou, Zongyan Cui, Jiaxin Jiangxi Provincial Key Laboratory for Simulation and Modelling of Particulate Systems Jiangxi University of Science and Technology Nanchang330013 China International Institute for Innovation Jiangxi University of Science and Technology Nanchang330013 China ARC Research Hub for Computational Particle Technology Department of Chemical and Biological Engineering Monash University VIC3800 Australia

Balancing the requirements for thermal comfort (TC) and indoor air quality (IAQ) while minimizing energy consumption (EC) is a challenging trade-off problem in impinging jet ventilation (IJV), which has great potential for energy savings. Multi-criteria decision-making (MCDM) technology is a rapid and effective approach to address this issue in response to changing outdoor weather conditions. However, conflicting ventilation performances, such as TC (e.g. draught rate (DR), predictive mean vote (PMV)), IAQ (e.g. air change efficiency (ACE), local mean age of air (LMAA)) and EC, may present challenges in identifying optimal ventilation parameters. This study therefore proposes an integrated multi-objective optimization (MOO) and MCDM model to overcome this limitation. The former, which yields Pareto solutions, is to maintain ventilation performance indicators with good TC or IAQ standards within an acceptable range (e.g. -0.5 © 2023, The Authors. All rights reserved.

关键词： Energy conservation

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Balancing Ventilation Performance and Energy Conservation: An Integrated Multi-Objective Optimization and Preference Decision-Making Model for Optimizing Impinging Jet Ventilation

SSRN

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SSRN 2023年

关键词： Energy conservation

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Estimation of inhibitory effect against tyrosinase activity through homology modeling and molecular docking

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Enzyme Research 2015年第1期2015卷 262364页

作者： Nokinsee, Daungkamon Shank, Lalida Lee, Vannajan Sanghiran Nimmanpipug, Piyarat Computational Simulation and Modelling Laboratory (CSML) Department of Chemistry Center of Excellence for Innovation in Chemistry Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Drug Design and Development Research Group Department of Chemistry Faculty of Science University of Malaya Kuala Lumpur 50603 Malaysia

Tyrosinase is a key enzyme in melanogenesis. Generally, mushroom tyrosinase from A. bisporus had been used as a model in skin-whitening agent tests employed in the cosmetic industry. The recently obtained crystal structure of bacterial tyrosinase from B. megaterium has high similarity (33.5%) to the human enzyme and thus it was used as a template for constructing of the human model. Binding of tyrosinase to a series of its inhibitors was simulated by automated docking calculations. Docking and MD simulation results suggested that N81, N260, H263, and M280 are involved in the binding of inhibitors to mushroom tyrosinase. E195 and H208 are important residues in bacterial tyrosinase, while E230, S245, N249, H252, V262, and S265 bind to inhibitors and are important in forming pi interaction in human tyrosinase. © 2015 Daungkamon Nokinsee et al.

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Complete Suppression of Phase Segregation in Mixed-Halide Perovskite Nanocrystals under Periodic Heating

arXiv

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arXiv 2023年

作者： Feng, Shengnan Duan, Rentong Ju, Yu Li, Shuyi Zhang, Chunfeng Tao, Shuxia Xiao, Min Wang, Xiaoyong National Laboratory of Solid State Microstructures School of Physics Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing210093 China Materials Simulation and Modelling Center for Computational Energy Research Department of Applied Physics Eindhoven University of Technology Eindhoven5600 MB Netherlands Department of Physics University of Arkansas FayettevilleAR72701 United States

Under continuous light illumination, it is known that localized domains with segregated halide compositions form in semiconducting mixed-halide perovskites, thus severely limiting their optoelectronic applications due to the negative changes in bandgap energies and charge-carrier characteristics. Here we deposit mixed-halide perovskite CsPbBr1.2I1.8 nanocrystals onto an indium tin oxide substrate, whose temperature can be rapidly changed by ~10 0C in a few seconds by applying or removing an external voltage. Such a sudden temperature change induces a temporary transition of CsPbBr1.2I1.8 nanocrystals from the segregated phase to the mixed phase, the latter of which can be permanently maintained when the light illumination is coupled with periodic heating cycles. These findings mark the emergence of a practical solution to the detrimental phase-segregation problem, given that a small temperature modulation is readily available in various fundamental studies and practical devices using mixed-halide perovskites. Copyright © 2023, The Authors. All rights reserved.

关键词： Nanocrystals

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Theoretical structures and binding energies of RNA-RNA/cyanine dyes and spectroscopic properties of cyanine dyes

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AIP Conference Proceedings 2014年第1期1621卷 108-111页

作者： Salsabila Salaeh Wei Lim Chong Supaporn Dokmaisrijan Apirak Payaka Janchai Yana Piyarat Nimmanpipug Vannajan Sanghiran Lee Kanchana Dumri Dau Hung Anh Division of Chemistry School of Science Walailak University Nakhon Si Thammarat 80161 Thailand Department of Chemistry Faculty of Science University of Malaya Kuala Lumpur 50603 Malaysia School of Chemistry Chiang Mai Rajabhat University Chiang Mai 50300 Thailand Computational Simulation Modelling Laboratory (CSML) Department of Chemistry and Center of Excellence for Innovation in Chemistry and Materials Science Research Center Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Department of Chemistry Faculty of Science University of Malaya Kuala Lumpur 50603 Malaysia and Computational Simulation Modelling Laboratory (CSML) Department of Chemistry and Center of Excellence for Innovation in Chemistry and Materials Scien Thailand Department of Chemistry Chiang Mai University Chiang Mai 50200 Thailand Research and Development Institute Department of Chemistry Faculty of Science and Technology Rajamangala University of Technology Lanna Chiang Mai 50300 Thailand

Cyanine dyes have been widely used as a fluorescence probe for biomolecules and protein labeling. The mostly used cyanine dyes for nucleic acids labeling are DiSC2(3), DiSC2(5), and DiSC2(7). The possible structures and binding energies of RNA-RNA/Cyanine dyes were predicted theoretically using AutoDock Vina. The results showed that cyanine dyes and bases of RNA-RNA have the van der Waals and pi-pi interactions. The maximum absorption wavelength in the visible region obtained from the TD-DFT calculations of all cyanine dyes in the absence of the RNA-RNA double strand showed the bathochromic shift.

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Theoretical study of intermolecular interactions in protic ionic liquids: A single ion pair picture 15

Theoretical study of intermolecular interactions in protic i...

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15th Siam Physics Congress, SPC 2020

作者： Nanthanasit, P. Chattrapiban, N. Jitvisate, M. Nimmanpipug, P. Rimjaem, S. Department of Physics and Materials Science Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Plasma and Beam Physics Research Facility Department of Physics and Materials Science Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Thailand Center of Excellence in Physics Ministry of Higher Education Science Research and Innovation Bangkok10400 Thailand The Establishment of Research Center for Quantum Technology Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Computational Simulation and Modelling Laboratory Faculty of Science and Center of Excellence for Innovation in Analytical Science and Technology Chiang Mai University Chiang Mai50200 Thailand

Protic ionic liquids are made via intermolecular transfer between cation and anion. This research employs theoretical calculation to gain understanding of the intermolecular interactions at single-ion-pair level and their consequences to the macroscopic properties of the ionic liquids. The protic ionic liquids used in this study are ethylammonium nitrate (EAN), propylammonium nitrate (PAN), and butylammonium nitrate (BAN). Molecular structures of ions and ion pair of each liquid are optimized using the density functional theory. The ion pair binding energies and infrared spectra of optimized structures are investigated. Infrared spectra of separated cation and anion are compared with cation-anion ion pair to specify the vibrational band shifts due to intermolecular interactions. The infrared-spectra show the hydrogen-bond stretching modes in the far-infrared region at the wavenumber between 108-252 cm-1 and the red shifts of four vibrational bands due to intermolecular interactions between the ions. Three vibrational band shifts are mainly due to Coulomb force, and the other shift is caused by combination of intermolecular interactions. Moreover, the energy calculations show that the binding energy decreases as the alkyl chain length increases. © Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence.

关键词： Positive ions

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An Overview of Social simulation Research in Brazil

An Overview of Social Simulation Research in Brazil

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Brazilian Workshop on Social simulation (BWSS)

作者： Jaime Simão Sichman Antônio Carlos da Rocha Costa Diana Adamatti Graçaliz Pereira Dimuro Fernando Buarque Pierre Bommel Intelligent Techniques Laboratory (LTI) Universidade de São Paulo (USP) são Paulo SP Brazil Laboratory of Environmental and Social Modelling and Simulation (LAMSA) Universidade Federal do Rio Grande (FURG) Brazil Computational Intelligence Research Group (CIRG) Universidade de Pernambuco (UPE) Brazil Centre de coopération internationale en recherche agronomique pour le développement (CIRAD) Montpelier France

Presented as a panel at the Third Brazilian Workshop on Social simulation (BWSS 2012), held in Curitiba, Brazil, on October 20th. 2012, this paper presents an overview of the current research on social simulation in B... 详细信息

关键词： computational modeling Unified modeling language Biological system modeling Analytical models Conferences Organizations Atmospheric modeling

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What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics simulations of CsPbI3

arXiv

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arXiv 2022年

作者： Pols, Mike Hilpert, Tobias Filot, Ivo A.W. van Duin, Adri C.T. Calero, Sofía Tao, Shuxia Materials Simulation & Modelling Department of Applied Physics Eindhoven University of Technology Eindhoven5600 MB Netherlands Center for Computational Energy Research Department of Applied Physics Eindhoven University of Technology Eindhoven5600 MB Netherlands Laboratory of Inorganic Materials Chemistry Schuit Institute of Catalysis Department of Chemical Engineering and Chemistry Eindhoven University of Technology Eindhoven5600 MB Netherlands Department of Mechanical Engineering Pennsylvania State University University ParkPA16802 United States

The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the common fabrication method for MHPs, produces polycrystalline films with a wide variety of defects, such as point defects, surfaces, and grain boundaries. Although the optoelectronic effects of such defects have been widely studied, the evaluation of their impact on the long-term stability remains challenging. In particular, an understanding of the dynamics of degradation reactions at the atomistic scale is lacking. In this work, using reactive force field (ReaxFF) molecular dynamics simulations, we investigate the effects of defects, in the forms of surfaces, surface defects and grain boundaries, on the stability of the inorganic halide perovskite CsPbI3. Our simulations establish a stability trend for a variety of surfaces, which correlates well with the occurrence of these surfaces in experiments. We find that a perovskite surface degrades by progressively changing the local geometry of PbIx octahedra from corner-to edge- to face-sharing. Importantly, we find that Pb dangling bonds and the lack of steric hindrance of I species are two crucial factors that induce degradation reactions. Finally, we show that the stability of these surfaces can be modulated by adjusting their atomistic details, either by creating additional point defects or merging them to form grain boundaries. While in general additional defects, particularly when clustered, have a negative impact on the material stability, some grain boundaries have a stabilizing effect, primarily because of the additional steric hindrance. Copyright © 2022, The Authors. All rights reserved.

关键词： Molecular dynamics

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Plasma Polymerization of Hexamethyldisiloxane:Investigation of the Effect of Carrier Gas Related to the Film Properties

Plasma Polymerization of Hexamethyldisiloxane:Investigation ...

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The 11th International Workshop on Plasma-Based Ion Implantation & Deposition(第11届等离子基离子注入与沉积国际会议)

作者： C.Chaiwong P.Nimmanpipug S.Sarapirom R.Auras P.Rachatanapun D.Boonyawan ThEP Centre 328 Sri Ayuddhaya Road Bangkok Thailand Computational Simulation and Modelling Laboratory (CSML) Department of Chemistry and Centre for Innovation in Chemistry Faculty of Science Chiang Mai University Chiang Mai Thailand School of Packaging Michigan State University MI United States Department of Packaging Technology Faculty of Agro-Industry Chiang Mai University Chiang MaiThailand Department of Physics and Materials Science Faculty of Science Chiang Mai University Chiang MaiThailand

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