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Hybrid Geopolymers from Fly Ash and Polysiloxanes

Giuseppina Roviello, Laura Ricciotti, Antonio Jacopo Molino, Costantino Menna, Claudio Ferone, Raffaele Cioffi, Oreste Tarallo
2019 Molecules  
These hybrid materials are prepared by simultaneously reacting fly ash and dimethylsiloxane oligomers at 25 °C in a strongly alkaline environment.  ...  The preparation and characterization of innovative organic-inorganic hybrid geopolymers, obtained by valorizing coal fly ash generated from thermoelectric power plants, is reported for the first time.  ...  This amorphous halo shifted towards slightly higher angular values (maximum at 2θ ≈ 25) in the G-FA sample, indicating the formation of an alkaline aluminosilicate hydrate gel (N-A-S-H) with a 3D amorphous  ... 
doi:10.3390/molecules24193510 pmid:31569664 pmcid:PMC6804191 fatcat:sj6riwu3c5gxnodgrtlzhuvphm

On-the-Fly Data Assessment for High-Throughput X-ray Diffraction Measurements

Fang Ren, Ronald Pandolfi, Douglas Van Campen, Alexander Hexemer, Apurva Mehta
2017 ACS Combinatorial Science  
We anticipate our approach to become a starting point for a sophisticated decision-tree that optimizes data quality and maximizes scientific content in real time through automation.  ...  The accelerated data acquisition offers many opportunities for discovery of new materials, but it also presents a daunting challenge.  ...  Ruiz-Yi from The University of South Carolina for providing an example of noisy data used in  ... 
doi:10.1021/acscombsci.7b00015 pmid:28463477 fatcat:fvupastjffaunaqaylrudbze2u

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

Volker L. Deringer, Miguel A. Caro, Gábor Csányi
2019 Advanced Materials  
Atomic-scale modeling and understanding of materials have made remarkable progress, but they are still fundamentally limited by the large computational cost of explicit electronic-structure methods such  ...  This Progress Report shows how machine learning (ML) is currently enabling a new degree of realism in materials modeling: by "learning" electronic-structure data, ML-based interatomic potentials give access  ...  V.L.D. acknowledges a Leverhulme Early Career Fellowship and support from the Isaac Newton Trust.  ... 
doi:10.1002/adma.201902765 pmid:31486179 fatcat:4kbi7ppbhbedtbswzkwwjqhmny

Maximum power point tracking for photovoltaic optimization using extremum seeking

Steven L. Brunton, Clarence W. Rowley, Sanjeev R. Kulkarni, Charles Clarkson
2009 2009 34th IEEE Photovoltaic Specialists Conference (PVSC)  
This work develops a maximum power point tracking (MPPT) algorithm for optimizing solar array performance that is robust to rapidly varying weather conditions.  ...  In particular, a novel extremum seeking (ES) controller, which utilizes the inverter ripple, is designed and tested on a simulated array with grid-tied inverter.  ...  Control algorithms which are not based on a particular model and are robust to uncertain system parameters are ideal for a number of reasons.  ... 
doi:10.1109/pvsc.2009.5411777 fatcat:6y7jjltuorbijpwjw42cgqjepu

Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory

Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
2005 Computer Physics Communications  
A converged solution to the electronic-structure problem is obtained for a 32,768-atom amorphous CdSe system on 512 IBM POWER4 processors.  ...  A divide-and-conquer algorithm is used to compute the electronic structure, where non-additive contribution to the kinetic energy is included with an embedded cluster scheme.  ...  at the Research Computing Facility and the 432-processor Linux clusters at the Collaboratory for Advanced Computing and Simulations.  ... 
doi:10.1016/j.cpc.2005.01.005 fatcat:2wsuseoakjgh3llqrt4mbcnmwa

Swarms and Swarm Intelligence

Michael G. Hinchey, Roy Sterritt, Chris Rouff
2007 Computer  
To expedite the understanding of how large-scale robust behavior emerges from the simple behavior of individuals, the project videotaped bees' behavior over time, using a computer vision system to analyze  ...  Paintable computers Closely related to the swarm idea is the concept of a paintable computer, as Bill Butera proposed in his PhD dissertation ("Programming a Paintable Computer," doctoral dissertation,  ... 
doi:10.1109/mc.2007.144 fatcat:3nhlq56pbrhmxkwgorxhggztvm

Challenges for in silico design of organic semiconductors

Björn Baumeier, Falk May, Christian Lennartz, Denis Andrienko
2012 Journal of Materials Chemistry  
We outline the objectives of microscopic simulations of charge and energy transport processes in amorphous organic semiconductors, describe the current status of techniques used to achieve them, and list  ...  Reznikov) and his second PhD on computer simulations of complex fluids from the University of Bristol, UK (group of Prof. M. P. Allen).  ...  Here, kinetic Monte Carlo (KMC) is a robust method which allows one to study nonsteady-state systems, to take into account correlations in carrier positions, and to include electrostatic interactions explicitly  ... 
doi:10.1039/c2jm30182b fatcat:5wl5zt4uynglfljrhdsq74tu4q

Progress, challenges and perspectives of computational studies on glassy superionic conductors for solid-state batteries [article]

Zhenming Xu, Yongyao Xia
2022 arXiv   pre-print
amorphous inorganic materials, review the recent progress in computational investigations of the lithium and sodium sulfide-type glasses for solid-state batteries, and outlines our understandings of the  ...  In consideration of the rising importance and contributions of computational studying on the glassy SSE materials, here, this work summarizes the common computational methods utilized for studying the  ...  Acknowledgements This work is supported by the Talent Research Startup Funds of Nanjing University of Aeronautics and Astronautics (1006-YAH21005).  ... 
arXiv:2204.05118v2 fatcat:kmcpbc7iinftlbh3jyqia6ldi4

Prediction of Mechanical Properties of Fly-Ash/Slag-Based Geopolymer Concrete Using Ensemble and Non-Ensemble Machine-Learning Techniques

Muhammad Nasir Amin, Kaffayatullah Khan, Muhammad Faisal Javed, Fahid Aslam, Muhammad Ghulam Qadir, Muhammad Iftikhar Faraz
2022 Materials  
Generally, an ensemble learner with the RF and bagging approach on a DT yielded robust performance by achieving a better R2 as 0.93, and with the lowest statistical errors.  ...  Similarly, the use of robust and efficient machine-learning (ML) approaches is now required to forecast the strength of such a composite cementitious matrix.  ...  Acknowledgments: The authors acknowledge the Deanship of Scientific Research, Vice Presidency for Graduate Studies and Scientific Research, King Faisal University, Saudi Arabia [Project No.  ... 
doi:10.3390/ma15103478 pmid:35629515 pmcid:PMC9147112 fatcat:gnsjoxbh2rbkxiqzfheipo7qxa

A review of collective robotic construction

Kirstin H. Petersen, Nils Napp, Robert Stuart-Smith, Daniela Rus, Mirko Kovac
2019 Science Robotics  
This review gives a comprehensive overview of research trends, open questions, and performance metrics.  ...  Collective robotic construction (CRC) specifically concerns embodied, autonomous, multirobot systems that modify a shared environment according to high-level user-specified goals.  ...  PHOTO CREDITS: (A) MARK YIM/UNIVERSITY OF PENNSYLVANIA; (B) N.  ... 
doi:10.1126/scirobotics.aau8479 pmid:33137745 fatcat:hprjtipdyjcwrlxs2htd76y4ku

Role of Tartaric Acid in Chemical, Mechanical and Self-Healing Behaviors of a Calcium-Aluminate Cement Blend with Fly Ash F under Steam and Alkali Carbonate Environments at 270 °C

Tatiana Pyatina, Toshifumi Sugama
2017 Materials  
Thesis, University of Illinois, Urbana-Champagne, 2013. . Roy, B.N.  ...  However, (not shown) [69-72], the M-O (M: Si or Al) (Vas M-O) in amorphous and crystalline CaO,Na2O-Al2O3-SiO2-H2O (C,N-A-S-H) hydrates appeared at 990 and 902 cm -1 [73-75], and samples  ... 
doi:10.3390/ma10040342 pmid:28772701 pmcid:PMC5506903 fatcat:7y34mdwdjncabef356ymsfaasu

Modeling the genetic basis for human sleep disorders in Drosophila

Amanda A.H. Freeman, Sheyum Syed, Subhabrata Sanyal
2013 Communicative & Integrative Biology  
To some extent this has been due to a more robust functional definition for sleep in these animals that has aided initial observational studies.  ...  instance, the program GeneMANIA, maintained by the University of Toronto and available either as a stand-alone web application or as a plugin in Cytoscape (an open source freeware for complex network  ... 
doi:10.4161/cib.22733 pmid:23802043 pmcid:PMC3689575 fatcat:byawothjwvepfh7zz23uhck2gu

Assessment of Wood-Based Fly Ash as Alternative Cement Replacement

Jan Fořt, Jiří Šál, Jaroslav Žák, Robert Černý
2020 Sustainability  
Nevertheless, a diverse chemical composition prevents a broader utilization of biomass-based fly ash compared to coal ash on an industrial scale.  ...  The abandonment of coal energy plants in the near future will result in a substantially reduced availability of the coal fly ash broadly used as an efficient supplementary material.  ...  the eminent source of coal-fly ash extensively used SCM.  ... 
doi:10.3390/su12229580 fatcat:w5ti7kgylzec3iayqg5cjdyjeu

Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures

So Fujikake, Volker L. Deringer, Tae Hoon Lee, Marcin Krynski, Stephen R. Elliott, Gábor Csányi
2018 Journal of Chemical Physics  
Rather than treating the full Li--C system, we demonstrate how the energy and force differences arising from Li intercalation can be modeled and then added to a (prexisting and unmodified) GAP model of  ...  Wantanabe at the Department of Materials Engineering, University of Tokyo, who kindly provided access to computational facilities in his laboratory.  ...  Pseu-dopotentials were generated on-the-fly, with a plane-wave energy cutoff of 650 eV, and a correction for finite-basis errors was employed. 68 To obtain reference data for dynamical properties of  ... 
doi:10.1063/1.5016317 pmid:29960342 fatcat:ow4wz3nr5zczvbfaewreefyto4

Scanning the issue - Special issue on modeling and design of embedded software

S. Sastry, J. Sztipanovits, R. Bajcsy, H. Gill
2003 Proceedings of the IEEE  
Today's modeling environments usually offer a variant of what we call amorphous heterogeneity to address this problem.  ...  Flight control and avionics systems keep airplanes flying.  ... 
doi:10.1109/jproc.2002.805816 fatcat:oojvo26vgrgx5d5ftujefie2ja
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