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Glioblastoma (GBM) is the most common and lethal primary intracranial tumor. Actin cytoskeleton regulator Arp2/3 complex stimulates glioma cell motility and migration, and thus triggers tumor invasion. However, little is known regarding the role of actin cytoskeleton in maintaining the stem cell phenotype. Here, we showed that Arp2/3 complex improved stem cell phenotype maintenance through sustaining the activated Notch signaling. ShRNA targeting Notch ligand Delta-like 1 (DLL1) decreased CD133 and Nestin expression, and impaired the self-renewal ability of CD133+ U87-MG and U251-MG glioma cells, indicating DLL1/Notch1 signaling promoted stem cell phenotype maintenance. Interestingly, inhibiting Arp2/3 complex also induced the similar effect of shDLL1. Silencing DLL1 in the Arp2/3 inhibited CD133+ cells did not further abrogate the stem cell phenotype, suggesting DLL1 function requires Arp2/3 complex in glioma initiating cells (GICs). However, exogenous soluble DLL1 (sDLL1) instead of endogenous DLL1 rescued the Arp2/3 inhibition-induced stem cell phenotype suppression. The underlying mechanism was that Arp2/3 inhibition impeded DLL1 vesicular transport from cytoplasm to cell membrane, which resulted in DLL1 unable to activate Notch pathway. Furthermore, we illustrated that Arp2/3 inhibition abolished the tumorigenicity of CD133+ U87-MG neurosphere cells in the intracranial model. These findings suggested that cytoskeleton maintained the stem cell phenotype in GBM, which provide novel therapeutic strategy that anti-invasive targeted therapies may help eliminate GICs.

Understanding the origin of photoluminescence intermittency and its correlation with microstructure is crucial for the design and preparation of quantum dots (QDs) with high fluorescence quantum yield. ZnSe clusters provide a typical model for studying the effect of their size, geometrical and electronic structures on their radiative and non-radiative process of II-VI QDs. The rate constants of radiative and non-radiative processes, kr and knr, of the (ZnSe)n clusters were computed by using first-principles calculations, Einstein spontaneous radiation theory and Fermi’s golden rule. The kr and knr variations with cluster size were analyzed in term of a number of quantities. Emission energy and reorganization energy were identified to play dominant roles in the determination of kr and knr for the studied clusters. Furthermore, a correlation between these two quantities and the geometric rigidity of the ZnSe clusters was revealed. The clusters with greater geometric rigidity tend to possess larger emission energy, and smaller reorganization energy. While radiative and non-radiative electron–hole recombination rates of the ZnSe clusters vary in a complicated way because of their diverse structures and prominent quantum size effect, our study highlights the correlation between recombination rate and cluster structure, which would be helpful for the design of QD materials with high fluorescence quantum yields.

IAI 2019, 1st International Conference on Industrial Artificial Intelligence, Shenyang, CHINE, 22-/07/2019 - 26/07/2019; Electric Vehicles (EV) are environment-friendly with lower CO2 emissions, and financial affordability (in term of battery based refuel) benefits. Here, when and where to recharge are sensitive factors significantly impacting the environmental and financial gains, these are still challenges to be tackled. In this paper, we propose a sustainable and smart EV charging scheme enables the preemptive charging functions for heterogeneous EVs equipped with various charging capabilities and brands. Our scheme intents to address the problems when EVs are with various ownerships and priority, in related to the services agreed with charging infrastructure operators. Particularly, the anticipated EVs' charging reservations information with heterogeneity (are multiscale) including their EV type, expected arrival time and charging waiting time at the charging stations (CSs), have been considered for design, planning and optimal decision making on the selection (i.e., where to charge) among the candidature CSs. We have conducted extensive simulation studies, by taking the realistic Helsinki city geographical and traffic scenarios as an example. The numerical results have confirmed that our proposed preemptive approach is better than the First-Come-First-Serve (FCFS) based system, associated with its significant improvement on the reservation feature in EV charging.

Ibrutinib (IBN), a first-in-class BTK-inhibitor, was approved by the FDA for the treatment of mantle cell lymphoma (MCL). Although IBN shows excellent performance as an anti-lymphoma agent, it has some undesirable side effects due to its off-target activities. Our studies yielded a novel series of 3-(6-phenoxypyridin-3-yl)-4-amine-1H-pyrazolo[3,4-d]pyrimidine derivatives capable of potent inhibition of Bruton’s tyrosine kinase (BTK). Notably, compound 13e explained potent BTK inhibitory activity and could completely inhibit the phosphorylation of BTK and PLCγ2 in Z138 cells at low micromolar concentration. Compared with IBN, compound 13e improved anti-proliferative activities 3–40 folds in MCL cell lines with IC50 values lower than 1 μM. Low micromolar doses of 13e could induce strong cell apoptosis in Jeko-1 and Z138 cells. In addition, compound 13e showed greater BTK selectivity and higher stability in human liver microsomes than IBN and potential safety improvement for the treatment of MCL.

A hybrid optimization method for the production of work order group furnaces was proposed in this paper. First, a working order group furnace model was constructed including performance index, the constraint condition and the decision variable to fit the problems in working order group furnaces. The hybrid optimization method consists of an optimal priority and a variable neighborhood search algorithm. In the algorithm, we have adopted a lot of rules and corresponding grade limits on stock production. Based on the proposed algorithm’s calculation results, the delivery time deviation, grade deviation and priority deviation of the 20 group furnace production orders are reduced from 58 to 42 with reduction rate of 27.59%. The satisfaction rate for grade preparation is increased from 4 to 6, which has a rate of increase of 50%. In order to prove the effectiveness of the proposed algorithm, the proposed algorithm is compared with other literature algorithms such as a discrete particle swarm algorithm, a variable neighborhood search algorithm and an adaptive variable neighborhood search algorithm.

The ligand effects on the structures and properties (energetics, binding energies, charge distribution and optical properties) of the (CdSe)n clusters (n = 3, 6, and 10) with P-containing (PH3, PH2Me, PHMe2 and PMe3) and N-containing (NH3, NH2Me, NHMe2 and NMe3) have been studied using density functional theory. The P atom and N atom in the ligands interact with Cd and form Cd–P and Cd–N bonds. The influence of P-containing ligands can be enhanced with increasing CH3 of ligands, while the N-containing ligands influence slightly change. A blueshift in absorption band was predicted for the clusters with increasing CH3 of P-containing ligands. We also found that the calculated binding energies for various ligands are found to decrease in the order PMe3 > NH2Me > NHMe2 > NH3 > NMe3 > PHMe2 > PH2Me > PH3. The use of hydrogen atom for modelling of the CdSe cluster passivating ligands is found to yield unphysical results as well.

Background. Ca2+ release-activated Ca2+ channels (CRAC) are the main Ca2+ entry pathway regulating intracellular Ca2+ concentration in a variety of cancer types. Orai2 is the main pore-forming subunit of CRAC channels in central neurons. To explore the role of Orai2 in glioblastoma (GBM), we investigated the key pathways and genes in Orai2-mediated GBM by bioinformatic analyses. Methods. Via The Cancer Genome Atlas (TCGA), French, Sun, and Gene Expression Omnibus (GEO) (GDS3885) datasets, we collected 1231 cases with RNA-seq data and analyzed the functional annotation of Orai2 by gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis. Univariate and multivariate survival analyses were applied to 823 patients with survival data. Results. We discovered that Orai2 was markedly upregulated in GBM compared to normal brain samples and lower-grade gliomas (LGG). Survival analysis found that higher expression of Orai2 was independently associated with a worse prognosis of patients with the classical and mesenchymal subtypes of GBM. Simultaneously, Orai2 expression was higher in tumors of the classical and mesenchymal subtypes than other subtypes and was significantly correlated with classical- and mesenchymal-related genes. GO and KEGG pathway analysis revealed that genes significantly correlated with Orai2 were involved in the JNK pathway. Through screening transcriptomic data, we found a strong association between Orai2 and apoptosis, stemness, and an epithelial-mesenchymal transition- (EMT-) like phenotype. Conclusion. As a prognostic factor, Orai2 is obviously activated in the classical and mesenchymal subtypes of GBM and promotes glioma cell self-renewal, apoptosis, and EMT-like by the JNK pathway. These findings indicate that Orai2 could be a candidate prognostic and therapeutic target, especially for the classical and mesenchymal subtypes of GBM.

Compared with noninvasive tumor cells, glioma cells overexpress chemokine receptor type 4 (CXCR4), which exhibits significantly greater expression in invasive tumor cells than in noninvasive tumor cells. C-X-C motif chemokine ligand 12 (CXCL12, also known as stromal derived factor-1, SDF-1) and its cell surface receptor CXCR4 activate a signaling axis that induces the expression of membrane type-2 matrix metalloproteinase (MT2-MMP), which plays a pivotal role in the invasion and migration of various cancer cells; however, the specific mechanism involved in this is unclear. Recently, studies have shown that invadopodia can recruit and secrete related enzymes, such as matrix metalloproteinases (MMPs), to degrade the surrounding extracellular matrix (ECM), promoting the invasion and migration of tumor cells. Phosphorylated cortactin (pY421-cortactin) is required for the formation and maturation of invadopodia, but the upstream regulatory factors and kinases involved in phosphorylation have not been elucidated. In this study, we found that CXCL12/CXCR4 was capable of inducing glioma cell invadopodia formation, probably by regulating cortactin phosphorylation. The interaction of cortactin and Arg (also known as Abl-related nonreceptor tyrosine kinase, ABL2) in glioma cells was demonstrated. The silencing of Arg inhibited glioma cell invadopodia formation and invasion by blocking cortactin phosphorylation. Moreover, CXCL12 could not induce glioma cell invasion in Arg-knockdown glioma cells. Based on these results, it can be concluded that Arg mediates CXCL12/CXCR4-induced glioma cell invasion, and CXCL12/CXCR4 regulates invadopodia maturation through the Arg-cortactin pathway, which indicates that Arg could be a candidate therapeutic target to inhibit glioma cell invasion.

During the operation of high-speed trains, high-speed rail trains often run turbulently due to bad weather, foreign objects intrusion, train failures, and other emergencies, resulting in the inability of high-speed trains to operate in accordance with the basic operation diagram. Aiming at the dynamic dispatching problem of late arrivals of high-speed rail trains, a mathematical model for the dynamic dispatching of high-speed rail trains at late train arrivals was established with the aim of minimizing the late arrival time of trains, late departures from stations, and the number of train delays. A dynamic weighted particle swarm optimization algorithm is proposed to solve the model. Taking Nanjing South to Cangzhou section as an example, simulation experiments were conducted under the conditions of changes in the number of trains, train delays, and late train stations. The experimental results show that the proposed algorithm can quickly restore the train to normal operation and has strong real-time and high efficiency.

Autophagy is a vital process that involves degradation of long-lived proteins and dysfunctional organelles and contributes to cellular metabolism. Glioma-initiating cells (GICs) have the ability to self-renew, differentiate into heterogeneous types of tumor cells, and sustain tumorigenicity; thus, GICs lead to tumor recurrence. Accumulating evidence indicates that autophagy can induce stem cell differentiation and increase the lethality of temozolomide against GICs. However, the mechanism underlying the regulation of GIC self-renewal by autophagy remains uncharacterized. In the present study, autophagy induced by AZD8055 and rapamycin treatment suppressed GIC self-renewal in vitro. We found that autophagy inhibited Notch1 pathway activation. Moreover, autophagy activated Notch1 degradation, which is associated with maintenance of the self-renewal ability of GICs. Furthermore, autophagy abolished the tumorigenicity of CD133 + U87-MG neurosphere cells in an intracranial model. These findings suggest that autophagy regulating GICs self-renewal and tumorigenicity is probably bound up with Notch1 degradation. The results of this study could aid in the design of autophagy-based clinical trials for glioma treatments, which may be of great value.

Glioblastoma multiforme (GBM) is one of the most lethal types of tumour, despite severe treatment methods. The Cancer Genome Atlas has categorised GBMs into proneural, neural, classical and mesenchymal subtypes; the mesenchymal subgroup has the worst prognosis. CXCR4 has been reported as selectively overexpressed in the mesenchymal subtype and positively associated with MES markers. However, to the best of our knowledge the underlying mechanisms regarding how CXCR4 may regulate mesenchymal GBM are still unknown. The present study aimed to investigate the critical pathways mediated by CXCR4 in mesenchymal GBM using bioinformatic analyses. The results suggested that CXCR4 is a predictor of poor prognosis and may serve as a biomarker of the mesenchymal subtype in patients with GBM. In addition, CXCR4 mediated the mitogen-activated protein kinase signaling pathway, which was identified specifically in patients with mesenchymal GBM. CXCR4 associated genes or pathways may be a ‘basket trial’ option for the management of melanoma, prostate cancer and mesenchymal GBM.

Glioblastoma multiforme (GBM) is a fatal cancer with varying life expectancy, even for patients undergoing the same standard therapy. Identification of differentially expressed genes in GBM patients with different survival rates may benefit the development of effective therapeutic strategies. In the present study, key pathways and genes correlated with survival in GBM patients were screened with bioinformatic analysis. Included in the study were 136 eligible patients who had undertaken surgical resection of GBM followed by temozolomide (TMZ) chemoradiation and long-term therapy with TMZ. A total of 383 differentially expressed genes (DEGs) related to GBM survival were identified. Gene Ontology and pathway enrichment analysis as well as hub gene screening and module analysis were performed. As expected, angiogenesis and migration of GBM cells were closely correlated with a poor prognosis. Importantly, the results also indicated that cell dormancy was an essential contributor to the reduced survival of GBM patients. Given the lack of specific targeted genes and pathways known to be involved in tumour cell dormancy, we proposed enriched candidate genes related to the negative regulation of cell proliferation, signalling pathways regulating pluripotency of stem cells and neuroactive ligand-receptor interaction, and 3 hub genes (FTH1, GRM1 and DDIT3). Maintaining persistent cell dormancy or preventing tumour cells from entering dormancy during chemoradiation should be a promising therapeutic strategy.

Numerous studies have shown that calmodulin (CaM) is a major regulator of calcium-dependent signaling, which regulates cell proliferation, programmed cell death, and autophagy in cancer. However, limited information is available on mechanisms underlying the effect of CaM on the invasive property of glioblastoma multiforme (GBM) cells, especially with respect to invadopodia formation. In this study, we find that CaM serves as a prognostic factor for GBM, and it is strongly associated with the invasive nature of this tumor. Results of preliminary experiments indicated that CaM concentration was significantly correlated with the invasive capacity of and invadopodia formation by different GBM cell lines. CaM inhibition via a small hairpin RNA or a pharmacological inhibitor significantly disrupted invadopodia formation and MMP activity and downregulated vimentin expression. Moreover, CaM knockdown exerted a strong anti-invasive effect on GBM in vivo. Interestingly, epidermal growth factor treatment promoted CaM redistribution from the nucleus to the cytoplasm, eventually activating invadopodia-associated proteins by binding to them via their cytosolic-binding sites. Moreover, CaM inhibition suppressed the activation of invadopodia-associated proteins. Thus, our findings provide a novel therapeutic strategy to impede GBM invasion by inhibiting invadopodia formation, and shed light on the spatial organization of CaM signals during GBM invasion.

Aims and background Although glioblastomas infiltrate diffusely into adjacent brain, it is difficult to unequivocally identify the solitary invading glioma cell. It is necessary to develop coculture models to study the motility of glioma cells, and to monitor the cellular morphology, movement direction, migration area and invasion rate. Methods Cerebral slices were cultured on Millicell-CM membrane inserts in a petri dish. The neuronal viability and organizational structure of the brain sections were well maintained by experimental verification. C6 cell clones with persistent enhanced green fluorescent protein (EGFP) expression were established. EGFP-expressing glioma cells were cultured to form aggregates, which were implanted on the brain slices. The invasion area and migration rates of C6 cells on brain slices were measured. We evaluated the invasion area and depth after C6 cells were treated with the Rac1 inhibitor NSC23766. Results We successfully established the glioma cell-brain slice coculture model. In coculture, the average migration rate of C6 glioma cells within brain slices reached 11.36-15.27 urn/hour. The polarity of C6 glioma cells was parallel to the white matter tracts after 7 days. The invasive ability of C6 cells (depth: 105.3 ± 10.3 μm) treated with NSC23766 was weakened compared with the control group (depth: 198 ± 9.2 μm) within the white matter of brain slices (t = 16.26, pConclusions We developed the model to analyze the invasion features of glioma cells. The significant suppression of glioma cell invasion by NSC23766 in brain slices indicates that anti-Rac1 treatment may represent an important future therapeutic strategy for glioblastoma.

Steelmaking–continuous casting is a complex process. The method of selecting a ladle, which also functions as a storage device, follows a specific process of the production plan. In ladle matching, several ladle attributes are considered. However, matching objectives are difficult to achieve simultaneously. Different molten steel properties have contributed to the complexity of matching constraints, and, thus, matching optimization is regarded a multiconflict goal problem. In the process of optimization, the first-order rule learning method is first used to extract key ladle attributes (performance indicators), including highest temperature, usage frequency, lowest-level material, and outlet. On the basis of a number of indicators, such as ladle temperature, quantity, material, and usage frequency, as well as skateboard quantity, the ladle matching model is established. Second, the rule of ladle selection is determined by the method of least-generalization rule learning. Third, a simulation experiment is carried out according to various scheduling order strategies and matching priority combinations. Finally, the heuristic ladle matching method based on the rule priority (RP) is determined for possible industrial applications. Results show that the accuracy of ladle selection can be improved. In particular, the numbers of ladles and maintenance times are reduced. Consequently, furnace production efficiency is also enhanced.

This paper studies a real-world hybrid flow shop problem arising from the steelmaking continuous casting process, which is the bottleneck of the iron and steel production. There are a variety of features to be taken into account, in particular, the batch constraints and the variable processing times in the last stages. Based on a time-index formulation and machine capacity relaxation, three Lagrangian relaxation (LR) approaches are presented to address this scheduling problem. The three LR approaches decompose the relaxed problem into job-level problems, batch-level problems, and machine-level problems, respectively. These subproblems are solved based on polynomial dynamic programming algorithms. An efficient subgradient algorithm solves the corresponding Lagrangian dual (LD) problems with global convergence. Computational results and comparisons demonstrate that the approach adopting job-level decomposition could get the nearest optimal scheduling within acceptable time among the three approaches and is suitable for making static scheduling which pursuits optimization quality rather than calculation time. The approach adopting machine-level decomposition could get acceptable optimal results in the shortest time and is the best choice for making rescheduling which requires the quick response for the dynamic disturbances.

Understanding the size-dependent structures and properties of ligand-capped nanoclusters in solvent is of particular interest for the design, synthesis and application of II-VI colloidal QDs. Using DFT and TDDFT calculations, we studied the structure and optical property evolution of the cysteine-capped (CdSe)N clusters of N = 1-10, 13, 16 and 19 in gas, toluene, water and alkaline aqueous solution, and made a comparison with their corresponding bare clusters. The cysteine binds with (CdSe)Nvia several patterns depending on the medium they exist in, affecting the cluster structures and in consequence their optical absorption. In general, the absorption bands of (CdSe)N blueshift when cysteine is added, and the shift varies with the interaction strength between the cluster and the ligand, and the dielectric constant of the solvent. However, bare clusters retain their size sensitivity, in particular the redshift trend with increasing cluster size, and some similarity was noted for the optical absorption of the bare and ligated clusters regardless of the gas or solvent media. Population analysis reveals that the excitations are mainly from orbitals distributing on the (CdSe)N part, while the ligand is negligibly involved in the excitations. This is an important feature for the II-VI QDs as biosensors with which the information of biomolecules is detected from the size dependent optical absorption or emission of the QDs other than the biomolecules.

Numerous studies have shown that calmodulin (CaM) is a major regulator of calcium-dependent signaling, which regulates cell proliferation, programmed cell death, and autophagy in cancer. However, limited information is available on mechanisms underlying the effect of CaM on the invasive property of glioblastoma multiforme (GBM) cells, especially with respect to invadopodia formation. In this study, we find that CaM serves as a prognostic factor for GBM, and it is strongly associated with the invasive nature of this tumor. Results of preliminary experiments indicated that CaM concentration was significantly correlated with the invasive capacity of and invadopodia formation by different GBM cell lines. CaM inhibition via a small hairpin RNA or a pharmacological inhibitor significantly disrupted invadopodia formation and MMP activity and downregulated vimentin expression. Moreover, CaM knockdown exerted a strong anti-invasive effect on GBM in vivo. Interestingly, epidermal growth factor treatment promoted CaM redistribution from the nucleus to the cytoplasm, eventually activating invadopodia-associated proteins by binding to them via their cytosolic-binding sites. Moreover, CaM inhibition suppressed the activation of invadopodia-associated proteins. Thus, our findings provide a novel therapeutic strategy to impede GBM invasion by inhibiting invadopodia formation, and shed light on the spatial organization of CaM signals during GBM invasion.

Glioblastomas (GBMs) are the most prevalent and devastating primary intracranial malignancies and have extensive heterogeneity. Notch1 signaling is a more complex process in the development of numerous cell and tissue types, including gliomagenesis and progression, and is upregulated in glioma-initiating cells. However, the contradictory expression of Notch1 among lower grade gliomas and GBMs confounds our understanding of GBM biology and has made identifying effective therapies difficult. In this study, we validated that Notch1 and NF-κB(p65) are highly expressed in the classical and proneural subtypes of GBM using the data set from The Cancer Genome Atlas (TCGA) and the Chinese Glioma Genome Atlas (CGGA). DAPT and shRNA targeting Notch1 decreased NF-κB(p65) expression, suppressed cell proliferation, and induced apoptosis of GBM cells in vitro and in vivo. Furthermore, we illustrated that the intracellular Notch could bind with NF-κB(p65) in GBM cells. These findings suggest that the cross-talk between Notch1 signaling and NF-κB(p65) could contribute to the proliferation and apoptosis of glioma, and this discovery could help drive the design of more effective therapies in Notch1-targeted clinical trials.

Because of different refining route of every charge, it's difficult to make a static scheduling plan for steelmaking-refining-continuous casting (SRCC) production. There are many types of disturbances that upset the scheduling plan including processing time variation, temperature variation, quality variation, flow speed variation of cater, machine failures, and which could cause the static scheduling to become inefficient and even infeasible. It is necessary to adjust the schedule or generate a new executable schedule upon the occurrence of unanticipated disruptions and changes. An optimization scheduling strategy framework is proposed including static scheduling, dynamic scheduling, assistant equipment scheduling. The static scheduling plan is made by using expert systems, programming method, fuzzy evaluation. The dynamic scheduling is including the partial rescheduling and complete rescheduling by using heuristic and programming methods. The assistant equipment scheduling plan is made based on heuristic method. The dynamic intelligent scheduling system was developed with the optimization scheduling strategy, and has been applied to a large steel enterprise steelmaking-refining-continuous casting production.

Photoluminescence intermittency in semiconductor quantum dots (QDs) has limited their applications in single QD process. Understanding the origin of intermittency and its correlation with microstructure is crucial for the design and preparation of QDs with high fluorescence quantum yield. The small-sized (CdSe)3 and (CdSe)4 clusters provide a typical model for studying the effect of size, structure, surface defect, etc., on the radiative and nonradiative rates of II–VI QDs. The rate constants of radiative and nonradiative processes, kr and knr, are computed for the model systems using first-principles calculations, Marcus theory, and Fermi’s golden rule. Although kr and knr vary in a complicated way from cluster to cluster, their correlation with the geometrical and electronic properties of ground- and excited-state structures are revealed. Structure distortion in excitation, spatial overlap between the Kohn-Sham orbitals occupied by excited electron, reorganization energy, Huang-Rhys factor of dominant vibrational modes, as well as the unsaturation of surface atoms exert influences on kr and knr. Moreover, these quantities correlate with each other and their roles may change in the radiative/nonradiative process. While some quantities, such as reorganization energy and atomic unsaturation, have been used solely to estimate the photoluminescence yield, a combination of these factors is suggested to give reliable predictions. In addition, our calculations indicate that kr and knr can be tuned by designing the QDs with specific geometrical and electronic structures.Photoluminescence intermittency in semiconductor quantum dots (QDs) has limited their applications in single QD process. Understanding the origin of intermittency and its correlation with microstructure is crucial for the design and preparation of QDs with high fluorescence quantum yield. The small-sized (CdSe)3 and (CdSe)4 clusters provide a typical model for studying the effect of size, structure, surface defect, etc., on the radiative and nonradiative rates of II–VI QDs. The rate constants of radiative and nonradiative processes, kr and knr, are computed for the model systems using first-principles calculations, Marcus theory, and Fermi’s golden rule. Although kr and knr vary in a complicated way from cluster to cluster, their correlation with the geometrical and electronic properties of ground- and excited-state structures are revealed. Structure distortion in excitation, spatial overlap between the Kohn-Sham orbitals occupied by excited electron, reorganization energy, Huang-Rhys factor of dominant v...

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe)(x)@(CdSe)(y) and their Zn-substituted complexes of x = 2-4 and y = 16-28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals, as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn-Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition-structure-property relationship for the design of core-shell CdSe and ZnSe nanoclusters.

The adsorption of cis- and trans-decalin on Pt4 clusters was investigated using density functional theory calculations. A number of low-lying Pt4–decalin isomers were identified with an extensive structure screening. Typical physisorption of trans- and cis-decalins on Pt4 surfaces was noted. The geometrical and electronic properties of Pt4 clusters are subjected to minor changes upon decalin adsorption. The rhombus Pt4 structures are found in most of the low-lying isomers, while the tetrahedral and square Pt4 appear in a few individuals. Trans- and cis-decalins behave similarly in the adsorption although the Pt4–trans-decalin complexes are slightly more stable than the corresponding Pt4–cis-decalin isomers. Three main adsorption patterns distinguished with the number and circumstance of Pt atom(s) and H atoms in decalin are characterized among the low-lying isomers. The revealed Pt4–decalin interaction patterns could be useful for future study of dehydrogenation and cracking reactions of cycloalkanes catalyzed by Pt nanoclusters.

Understanding to the stability of polynuclear metal ions is crucial in the design and synthesis of novel hybrid organic–inorganic materials. In this study, the geometrical and electronic properties of positively charged hexa- and dodeca-nuclear Ag clusters with various organic ligands are studied by means of density functional theory calculations. The structures of Ag clusters and their interaction with ligands are analyzed in terms of their geometries, charge redistribution, energetics, etc. To overcome electrostatic repulsion among the Ag ions, a special structure is formed for the Ag clusters in which the atoms bond both to the ligands and to each other. We reveal that the stability of the Ag clusters stems mainly from charge compensation from the ligands, geometrical constraint by the ligands and multiple argentophilic Ag Ag interactions within the Ag clusters.

In steelmaking and continuous casting (SMCC) production process, converter fault can lead to unexpected changes to the pre-specified converter-continuous caster production mode so that the original scheduling plan becomes unrealizable. In this paper, the dynamic scheduling problem in response to converter fault is firstly analyzed. This is then followed by the establishment of a novel multi-objective nonlinear programming model (MONPM) by introducing the production mode parameter I±, production schedule parameter I² and I�. The proposed method considers changes in production mode, production schedule of charge, the interval characteristics of processing time. In specific, a two-stage dynamic optimal scheduling method is proposed including the production path planning of charges (PPP) and the production time scheduling (PTS). As a result, a dynamic optimal scheduling software system (DOSSS) is developed and is successfully applied to the scheduling of the largest iron and steel company (BaoSteel) in China. The real-time application shows that the proposed method can efficiently reduce scheduling time, significantly increase the outputs of converters and dramatically shorten the redundant waiting time for molten steel.

First-principles calculations were performed on the polarizabilities of noble gas endohedral complexes, X@C 60 (X = He–Kr). The polarizability of X@C 60 increases from He–Kr, but is distinctly smaller than the sum of the X atoms and C 60 , unlike many other non-bonded systems for which an additive rule holds. Compared to C 60 , the increased polarizabilities in X@C 60 are mainly from the enhanced charge transfer contribution of the cage and the local polarization of the interior X atoms, though the interior atoms are found less polarized than the corresponding free ones.

Delayed processing time and machine failures upset the plan in steelmaking-continuous casting (SCC) production, which make production plan infeasible. The manual repairing cannot satisfy objectives of quick response and optimal scheduling. The practical rescheduling with 1-4 refining stages cannot abstract as three stages hybrid flow shop (HFS). A method is presented for the rescheduling problem, which includes two steps. Firstly, the assigning machine strategy and its computing algorithm are given. Secondly, the mathematical models are developed as multi-objective model based on practical production constraints, so as to solve machine conflicts. The dynamic scheduling system for SCC with the rescheduling method has been successfully applied to Shanghai Baoshan steel plant, and realizes rapidly optimal rescheduling.

Background and purpose Statins are active in reducing plasma lipids, suppressing inflammation and promoting angiogenesis. Because angiogenesis is critical for the absorbance of subdural hematoma (SDH), we hypothesize that atorvastatin promotes angiogenesis to enhance hematoma absorption. Methods SDH was induced in adult Wistar rats and treated with 3 mg/kg, 8 mg/kg of atorvastatin, or vehicle saline daily for 7 days. The treated rats were examined for the level of CD34 +/CD133 + endothelial progenitor cells (EPCs) in the circulation by flow cytometry, hematoma volumes by magnetic resonance imaging (MRI), and changes in cognitive functions. We also examined angiogenesis in the hematoma wall by transmission electronic microscopy and immunohistochemistry for the expression of vascular endothelial growth factor (VEGF), matrix metalloprotease 9 (MMP 9) and angiopoietin. Results SDH volume was significantly reduced and neurological deficits improved in rats receiving the low dose atorvastatin compared to those receiving either the high dose of atorvastatin or saline. Consistent with these outcome measures, the low dose atorvastatin increased the expression of angiopoient-1 and VEGF and reduced MMP9 expression in the connective tissue of the SDH wall, resulting in an increased vascular density and enhanced vascular maturation. Conclusions The low-dose atorvastatin is effective in reducing SDH and improving neurological deficits in a rat model, primarily by promoting angiogenesis and vascular maturation.

A hallmark of directional cell migration is localized actin polymerization at the leading protrusions of the cell. The Arp2/3 complex nucleates the formation of the dendritic actin network (lamellipodia) at the leading edge of motile cells. This study was designed to investigate the role of the Arp2/3 complex in the infiltrative behavior of glioma cells. Immunofluorescence and western blotting showed a positive correlation between the expression of Arp2/3 and the malignancy of glioma specimens (r=0.686, P=0.02) and confocal microscopy demonstrated localization of the Arp2/3 complex in lamellipodia of glioma cells. Furthermore, we examined the effects of Arp2/3 complex inhibition in U251, LN229 and SNB19 glioma cells using CK666, an Arp2/3 complex inhibitor. Glioma cells lost lamellipodia and cell polarity after treatment with CK666. Inhibition of the Arp2/3 complex significantly affected the ability of glioma cells to migrate and invade. In the wound-healing assay, CK666 markedly inhibited cell migration, U251 cell migration was inhibited to 38.73±3.45% of control, LN229 cells to 57.40±2.16% of control and SNB19 cells to 34.17±3.82% of control. Also, CK666 significantly impaired Transwell chamber invasion capability of U251, LN229 and SNB19 cells compared with DMSO control by 72.70±4.86, 39.12±8.42 and 41.41±4.66%, respectively. The Arp2/3 complex is, therefore, likely to be a crucial participant in glioma cell invasion and migration, and may represent a target for therapeutic intervention.

Poly(N-vinyl-2-pyrrolidone) (PVP) is often used to protect active Au clusters from coalescence. The influences of PVP on the O2 adsorption on Au32 clusters were investigated using density functional theory calculations. Various low-lying structures of O2:Au32 and O2:Au32:PVP complexes, in which the Au32 is either neutral or anionic and the O2 is either molecular or dissociative, were identified. The PVP influences were evaluated in terms of the changes in geometry, adsorption energy, charge redistribution, spin density, and density of states upon PVP pre-adsorption. Our calculations reveal that PVP weakly adsorbs on the cluster surface, with rather small changes in the structural, geometrical and electronic properties that are relevant to the O2 activation. The activity of neutral or anionic Au32 towards O2 is kept or slightly enhanced by PVP because of the cooperative adsorption of PVP and O2. This is the structural basis of choosing PVP as the protective ligand for Au clusters.

There are more product specifications, great production and much equipment over the whole process of tire building. The actual complex scheduling problem of tire building is described in detail. To solve the complex multi-objective, large-scale production scheduling problem of tire building, a heuristic algorithm is proposed from the experience of the experts. The algorithm was tested by online data. Results show that the heuristic algorithm can quickly workout the optimal production scheduling of tire building, reduce the production cost, and improve productivity. The algorithm will lay the firm groundwork for application to production process in the future.

In the process of tire production, vulcanization process is the last process and core process in the total production. The vulcanization process becomes the main bottleneck of the whole tire production process because of the process's long manufacture time, manufacture centralizing, energy sources large consume. Its plan quality is the key function of improving the utilization of vulcanization equipments and reducing the production cost. Production planning simulating system for vulcanization process based on heuristic algorithm was developed on the basis of studying planning strategy. The system integrates production planning, adjusting production starting time, adjusting the number of devices, inserting orders and withdrawing orders. The software system was tested by online data. Results show that the planning method can quickly workout the optimal production planning of vulcanization. The method will lay the firm groundwork for application to production process in the future.

There are more product specifications, great production and much equipment over the whole process of rubber tire vulcanization. Aiming at rubber tire vulcanization production scheduling single-process, parallel machines scheduling problem with special process constraint, a two-stage scheduling strategy of vulcanization production, the load distribution of equipment and operation plans sequencing, is proposed. Equipment load distribution model of vulcanization machine based on 0–1 integer programming is built and improved maximum elimination algorithm is proposed. Operative plan sorting model based on 0–1 integer programming is built and an optimal algorithm based on minimum delay time is proposed. The algorithm was tested by online data. Results show that the two-stage scheduling method can quickly workout the optimal scheduling planning of vulcanization, reduce the production cost, and improve productivity. The method will lay the firm groundwork for application to production process in the future.

To investigate the utility of hMena, a family of enabled/vasodilator-stimulated phosphoprotein (Ena/VASP), we sought to characterize the expression profile and distribution characteristics of hMena in a large panel of glioma samples and determine whether hMena expression levels might correlate with the pathological grade of glioma.Sixty-five specimens of glioma with different pathological grades and five control brain tissues were collected. In 6 of the 21 glioblastoma patients, multi-specimens were obtained respectively from the main tumor mass, the junction zone between the tumor and the normal tissue, and adjacent brain tissue 1.5 cm away from the tumor boundary under assistance of neuronavigation system during the operation. Immunohistochemistry was used to detect the expression and distribution characteristics of hMena. hMena expression was analyzed by Western blot in 20 specimens.The hMena expression was negative in control brain tissue but positive in different grades of glioma. The expression rate of hMena was positively correlated with the increasing grade of the World Health Orgnization (WHO) classification (r(s)=0.682, P=0.000). hMena was located in cytoplasm. Positive cells only distributed around the vessels within the tumor mass in low grade glioma, while in high grade glioma, these cells were able to be detected not only in the tumor but also in the boundary zone and adjacent brain parenchyma. In the tumor mass, hMena expressed highly and diffusedly. In the junction zone, hMena positive cells formed radiolitic pattern around the vessels. In adjacent brain parenchyma, single positive cell was scattered. hMena expression was markedly elevated in Grade III and IV glioma compared with Grade II and I.Our data suggested that the expression of hMena is closely related to malignant grade of glioma. hMena can label the migrating cells, and indicate the migrating path of glioma cells from the tumor to adjacent tissue along with the vascular basement membranes and tracts of white matter.

Various starting structures of decalin-Pt4 systems were constructed by putting the cis or trans-decalin molecule towards different sites of Pt4 surfaces, followed by an extensive structure screening with PBE/def-TZVP, where effective core potential with relativistic correction basis set was employed for Pt. The computational strategy was validated by comparing the computed and measured geometric and electronic properties of Pt1, Pt2 and decalin systems.

A multi-objective 0-1 integer programming model is established in order to solve the complex problem of cast batch planning for steelmaking and continuous casting which is considered as vehicle routing problem. To solve the complex multi-constrained, multi-objective cast batch planning model for steelmaking and continuous casting, a method is proposed which combines rules with ant colony algorithm. The algorithm is tested by online data. Results show that the proposed algorithm can quickly workout the optimal cast batch planning for steelmaking and continuous casting, and can lay the firm groundwork for application to production process in the future.

Scheduling of steelmaking-continuous casting production is an intractable problem, and it is generally difficult to achieve effective scheduling using a single method. In this paper, a novel scheduling method is presented for scheduling the steelmaking and continuous casting production. Combing the mathematical programming and expert system technique, and through the procedures of human-computer interaction and fuzzy comprehensive evaluation, a feasible and optimized production scheduling scheme can be produced and provided to the steelmaking and continuous casting production process. The developed scheduling software based on the proposed scheduling strategy has been successfully applied in a large steel plant in China. The results demonstrate that the proposed scheduling strategy not only can satisfy the requirement of practical production, but also has broad prospects for promotion.

The steelmaking continuous casting and mould casting is a procedure which is in high temperature, high comanding for real time, with significant time effect and complexity for schedule. For mould casting cannont be replaced by continuous casting in some area, the study in mould casting schedule has significant engineering value. To the actual situation, this paper aims at cracking the hard nut to make scheduling in workshop of steel-making plant.

There will be a variety of unusual circumstances at any time when the steelmaking scheduling plan is in the implementation, so it is the important thing for steelmaking scheduling study the that how to deal with such emergencies and disturbances, coordinated changes in a variety of uncertainties, lower the production costs, reduce losses, balance the logistics and improve the production efficiency. In this thesis, an analysis of the issue of dynamic scheduling steelmaking-related content is made under the background of a steelmaking factory in a large iron and steel enterprise. Deep research on the dynamic scheduling and dynamic scheduling methods for the mixed production of the continuous casting and mold casting is made.

Because of the complexity, dynamicity and uncertainty of the steelmaking process, it is difficult to establish the simulation model to express most characteristics of the mixed production system for mathematical method. This paper researches the steelmaking logistics model which includes production equipment and production process, and establishes the simulation system for logistics in steelmaking process based on Flexsim which includes the process simulation, human-computer interaction and decision-making. The simulation results have shown the efficiency of the simulation system by practical production data. The simulation system supplies the object experimental platform for the study of steelmaking scheduling methods which are suitable for practice.

This paper briefly introduced the applying state of CIMS both in the domestic and international iron and steel corporations. In the large iron and steel corporation of China constructing CIMS, a project was put forward about steelmaking and continuous casting (SCC) production scheduling, optimal assignment of ladle, crane and trolley harmonization scheduling. The structure, the function and the main interface of schedule system was described based on ERP/MES/PCS, and an intelligent scheduling system (ISS) was developed independently, which is with the characteristic of easy integration and celerity. It has been shown that the plan proposed is rational and feasible by actual production data, and may have popularized value in the same trade

The adsorption of methylcyclohexane (MCH) on Pt4 clusters was investigated by means of density functional theory calculations. Various interaction patterns between MCH and Pt4 were constructed and then screened with an extensive structure search for the low-lying isomers of MCH–Pt4 complexes. The optimal adsorbing sites on the Pt4 surface and in MCH were identified. Three Pt4 isomers, rhombus, tetrahedron and square, were found to be competitive in adsorbing MCH molecule, while both the methyl H and the methylene H atoms in MCH are active to interact with Pt4. The structures of MCH and Pt4 clusters change considerably upon adsorption. Three main adsorption patterns were predicted based on an analysis of the electronic structures of the MCH–Pt4 complexes.