678 research outputs found
Developing force field parameters for water interacting with graphene and graphene-like materials
No full textConfined water can have properties dramatically different from bulk water, and these properties can be used to develop unique functionality at the nanoscale. For example, fast water transport, rotation-translation coupling, and fast rotationalmotion have been observed in graphitic carbon-based nano structures, which enables various applications like energy storage and seawater desalination. The explosive studies on graphene have sparked new interests towards graphene-analogous materials including hexagonal boron nitride (hBN) and molybdenum disulfide (MoS2). Compared to graphene, the graphene-analogous materials possess non-zero bandgap, chemical inertness, and biological compatibility. The graphene-analogous materials are promising materials, complementary to graphene, for high-temperature, biomedical and nanofluidic applications. We would like to understand and optimize graphene and graphene-analogous materials in these applications.
The study of graphene and graphene-analogous materials at the atomic level requires accurate force field parameters to describe the water-surface interaction. We begin with benchmark quality first principles quantum Monte Carlo (QMC) calculations on the interaction energy between water and surface, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate properties like water contact angle on the surface, attaining a value within the experimental uncertainties. This work demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics, and ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2018-08-01The student, Yanbin Wu, accepted the attached license on 2016-07-01 at 11:25.The student, Yanbin Wu, submitted this Dissertation for approval on 2016-07-01 at 11:32.This Dissertation was approved for publication on 2016-07-05 at 09:40.DSpace SAF Submission Ingestion Package generated from Vireo submission #9740 on 2016-11-10 at 12:24:48Made available in DSpace on 2016-11-10T18:39:15Z (GMT). No. of bitstreams: 3
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Previous issue date: 2016-07-05Embargo set by: Seth Robbins for item 95447
Lift date: 2018-11-10T18:39:22Z
Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD systemEmbargo set by: Seth Robbins for item 95447
Lift date: 2018-11-10T18:43:22Z
Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD systemU of I Only Restriction Lifted for Item 95447 on 2018-11-11T10:15:28Z
Quwatanabius
No full textKey to the species of Quwatanabius 1 Elytra short, at suture distinctly shorter than pronotum at midline; abdomen with tergite 7 lacking whitish apical seam of pali- sade fringe..................................................................... Qu. chiaw (Smetana, 1995) - Elytra long, at suture vaguely longer than pronotum at midline; abdomen with tergite 7 with whitish apical seam of palisade fringe............................................................................................... 2 2 Elytra reddish brown at basal third, remaining part dark brown.......................... Qu. flavicornis (Sharp, 1889) - Elytra entirely dark brown............................................................................. 3 3 Pronotum entirely dark brown; male sternite 9 (Fig. 3) slightly emarginate medio-apically........... Qu. yanbin i sp. nov. - Pronotal disc reddish brown; male sternite 9 (Fig. 11) narrowly arcuate apically............... Qu. zhejiangensis sp. nov.Published as part of Hu, Jiayao, Li, Lizhen & Zhao, Meijun, 2012, Quwatanabius Smetana — a new genus in the fauna of the Mainland China (Coleoptera, Staphylinidae), with description of two new species, pp. 65-68 in Zootaxa 3191 on page 68, DOI: 10.5281/zenodo.28007
Boosting Perovskite Solar Cells Efficiency and Stability: Interfacial Passivation of Crosslinked Fullerene Eliminates the “Burn‐in” Decay
No full textPerovskite solar cells (PSCs) longevity is nowadays the bottleneck for their full commercial exploitation. Although lot of research is ongoing, the initial decay of the output power – an effect known as “burn-in” degradation happening in the first 100 h – is still unavoidable, significantly reducing the overall performance (typically of >20%). In this paper, the origin of the “burn-in” degradation in n-i-p type PSCs is demonstrated that is directly related to Li+ ions migration coming from the SnO2 electron transporting layer visualized by time-of-flight secondary ion mass spectrometry (TOF-SIMS) measurements. To block the ion movement, a thin cross-linked [6,6]-phenyl-C61-butyric acid methyl ester layer on top of the SnO2 layer is introduced, resulting in Li+ immobilization. This results in the elimination of the “burn-in” degradation, showing for the first time a zero “burn-in” loss in the performances while boosting device power conversion efficiency to >22% for triple-cation-based PSCs and >24% for formamidinium-based (FAPbI3) PSCs, proving the general validity of this approach and creating a new framework for the realization of stable PSCs devices
A data-driven crop model for maize yield prediction
No full textAccurate estimation of crop yield predictions is of great importance for food security under the impact of climate change. We propose a data-driven crop model that combines the knowledge advantage of process-based modeling and the computational advantage of data-driven modeling. The proposed model tracks the daily biomass accumulation process during the maize growing season and uses daily produced biomass to estimate the final grain yield. Computational studies using crop yield, field location, genotype and corresponding environmental data were conducted in the US Corn Belt region from 1981 to 2020. The results suggest that the proposed model can achieve an accurate prediction performance with a 7.16% relative root-mean-square-error of average yield in 2020 and provide scientifically explainable results. The model also demonstrates its ability to detect and separate interactions between genotypic parameters and environmental variables. Additionally, this study demonstrates the potential value of the proposed model in helping farmers achieve higher yields by optimizing seed selection.This article is published as Chang, Yanbin, Jeremy Latham, Mark Licht, and Lizhi Wang. "A data-driven crop model for maize yield prediction." Communications Biology 6, no. 1 (2023): 439.
DOI: 10.1038/s42003-023-04833-y.
Copyright 2023 The Author(s).
Attribution 4.0 International (CC BY 4.0).
Posted with permission
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Abstract 1635: Inhibition of FANCA Suppresses Breast Cancer Development by Regulating Cell Cycle Progression
No full textAbstract FANCA is one of the 22 known Fanconi anemia (FA) pathway genes that are involved in interstrand crosslink (ICL) repair. We have also shown that and FANCA plays a role in double strand break repair by promoting strand annealing and exchange. In this report, we describe that FANCA expression in breast cancer is significantly elevated within TCGA databases and in patient tumors-derived sections on both transcription and translation levels and this elevation is associated with poor outcomes of the breast cancer patients. Importantly, we have found that overexpressing FANCA in breast cancer cell line MDA-MB-231 promotes tumor growth both in vitro and in vivo. We have also demonstrated that FANCA inactivation by knocking out or knocking down inhibits growth of MDA-MB-231 in vitro and in vivo by causing cell cycle arrest at G1 phase resulting from hypophosphorylation of Rb protein. Our RNA-seq data has indicated that E2F targets are also downregulated in FANCA knockout (KO) cells compared to the wildtype (WT) MDA-MB-231 cells, which is consistent with the G1/S cell cycle arrest and Rb hypophosphorylation. Intriguingly, heterozygous FANCA KO in a breast cancer mouse model MMTV-PyMT model has shown reduction of breast tumor formation and volume. Our goal is to elucidate the role of FANCA in breast cancer development and to evaluate the potential of FANCA as a target for breast cancer treatment. Citation Format: Liang Luo, Wenjun Liu, Fenghua Yuan, Fang Li, Anna Palovcak, Daniel Calkins, Karoline Briegel Briegel, Yan Li, Christian Mason, Zhao-Jun Liu, Sylvia Daunert, Yanbin Zhang. Inhibition of FANCA Suppresses Breast Cancer Development by Regulating Cell Cycle Progression [abstract]. In: Proceedings of the American Association for Cancer Research Annual Meeting 2024; Part 1 (Regular Abstracts); 2024 Apr 5-10; San Diego, CA. Philadelphia (PA): AACR; Cancer Res 2024;84(6_Suppl):Abstract nr 1635
Evaluation of a redox-initiated in situ hydrogel as vitreous substitute
No full textCurrently there is no material clinically available as a long-term vitreous substitute. In this study, an insitu gelation system based on alpha-poly(ethylene glycol) methacrylate (alpha-PEG-MA) and a redox-initiated radical polymerization/crosslinking reaction was evaluated for this purpose. Ammonium persulfate CAPS) and N,N,N',N'-tetramethyl ethylene diamine (TMEDA) were used as initiators. The gelation time, rheological properties, reaction kinetics and swelling profiles were studied in detail and the system with 10 wt% of alpha-PEG-MA and 8 mM APS/TMEDA was chosen as the optimal material for in vivo studies. Using the rabbit as the animal model, we showed that the system did form a space-filling and transparent gel in the vitreous cavity, and the inflammation response could be controlled to an acceptable level. (C) 2014 Elsevier Ltd. All rights reserved.Polymer ScienceSCI(E)[email protected]; [email protected]; [email protected]
Decentralized Object Location and Routing: A New Networking Paradigm
No full textThe growth of the Internet has led to technological innovations in a variety of fields. Today, the Internet provides a wide variety of valuable services to end host clients via well-known DNS hosts. These hosts serve up content ranging from maps and directions to online shopping to database and application servers. Along with the growth of the Internet, network applications are also growing in client population and network coverage. This is exemplified by new applications that support requests from hundreds of thousands of users and scale across the entire Internet. Our work seeks to facilitate..
Adaptive Graph Partition Methods for Structured Graphs
No full textGraphs can be models for many real-world systems, where nodes indicate the entities and edges indicate the pairwise connections in between. In various cases, it is important to detect informative subsets of nodes such that the nodes within the subsets are ’closer’ to each other. For example, in a cellular network, determining appropriate node subsets can reduce the operation costs. A subset is usually called a cluster. This leads to the graph clustering problem. Furthermore, plenty of systems in the real world are changing over time, and consequently, graphs as models vary with time as well. It is thus also important to update the clusters when the graph changes.In this thesis work, we studied two problems from the cellular network background. We needed to partition graphs that have certain structures and cluster their nodes to minimize certain cost functions. In the first problem, we partitioned a bipartite graph by minimizing the so-called MinMaxCut cost function, while in the second problem, we partitioned a structured graph by minimizing the so-called Modified-MinMaxCut cost function. The structural property of the graph is incorporated in defining this new cost function. The solutions we proposed are under the framework of spectral clustering, where one relies on the eigenvectors of the graph matrices, e.g., the Laplacian matrix or the adjacency matrix, and any clustering algorithm, e.g., K-means, to partition nodes into disjoint clusters.Furthermore, for the time-variant graph, we decomposed the problem into two steps. First, we transformed the variations in the graph topology into perturbations to the graph matrices. Then we transformed the update of the clusters into an update of the (generalized) eigenvectors of these graph matrices. We utilized matrix perturbation theory to update the generalized eigenvectors and then update the clusters. Our simulations showed that on synthetic data, the proposed method can efficiently track the eigenvectors and the clusters generated by the updated eigenvectors have almost the same cost function value as that of exact computation.Electrical Engineering | Wireless Communication and Sensin
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