Analysis on the changing tendency of China’s energy structure

2015 ◽  
pp. 89-92
Keyword(s):  
Energy Structure ◽  
Changing Tendency

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

Association/dissociation Mechanisms of Intrinsically Disordered Region of Protein Beyond Conformational Selection and Induced Fit

2019 ◽  
Author(s):  
Duy Phuoc Tran ◽  
Akio Kitao
Keyword(s):  
Free Energy ◽  
Transcriptional Activation ◽  
Binding Free Energy ◽  
Energy Structure ◽  
Induced Fit ◽  
Hydrogen Bond Formation ◽  
Conformational Selection ◽  
Intrinsically Disordered ◽  
Intrinsically Disordered Region ◽  
Dissociation Mechanisms

<p>We investigate association and dissociation mechanisms of a typical intrinsically disordered region (IDR), transcriptional activation subdomain of tumor repressor protein p53 (TAD-p53) with murine double-minute clone 2 protein (MDM2). Using the combination of cycles of association and dissociation parallel cascade molecular dynamics, multiple standard MD, and Markov state model, we are successful in obtaining the lowest free energy structure of MDM2/TAD-p53 complex as the structure very close to that in crystal without prior knowledge. This method also reproduces the experimentally measured standard binding free energy, and association and dissociation rate constants solely with the accumulated MD simulation cost of 11.675 μs, in spite of the fact that actual dissociation occurs in the order of a second. Although there exist a few complex intermediates with similar free energies, TAD-p53 first binds MDM2 as the second lowest free energy intermediate dominantly (> 90% in flux), taking a form similar to one of the intermediate structures in its monomeric state. The mechanism of this step has a feature of conformational selection. In the second step, dehydration of the interface, formation of π-π stackings of the side-chains, and main-chain relaxation/hydrogen bond formation to complete α-helix take place, showing features of induced fit. In addition, dehydration (dewetting) is a key process for the final relaxation around the complex interface. These results demonstrate a more fine-grained view of the IDR association/dissociation beyond classical views of protein conformational change upon binding.</p>

The Scenario Analysis of Carbon Emissions Based on Improved IPAT Model in China

2012 ◽  
Vol 616-618 ◽  
pp. 1484-1489 ◽  
Author(s):  
Xu Shan ◽  
Hua Wang Shao
Keyword(s):  
Carbon Dioxide ◽  
Economic Development ◽  
Carbon Dioxide Emissions ◽  
Industrial Structure ◽  
Energy Structure ◽  
Low Carbon ◽  
Policy Scenario ◽  
Social And Economic Development ◽  
Energy Environment ◽  
Development Goals

The coordination development of economy-energy-environment was discussed with traditional environmental loads model, combined with "decoupling" theory. Considering the possibilities of social and economic development, this paper set out three scenarios, and analyzed quantitatively the indexes, which affected carbon dioxide emissions, including population, per capita GDP, industrial structure and energy structure. Based on this, it forecasted carbon dioxide emissions in China in future. By comparing the prediction results, it held that policy scenario was the more realistic scenario, what’s more it can achieve emission reduction targets with the premise of meeting the social and economic development goals. At last, it put forward suggestions to implement successfully policy scenario, from energy structure, industrial structure, low-carbon technology and so on.

Single-charge transport through hybrid core–shell Au-ZnS quantum dots: a comprehensive analysis from a modified energy structure

Nanoscale ◽  
2021 ◽  
Author(s):  
Tuhin Shuvra Basu ◽  
Simon Diesch ◽  
Ryoma Hayakawa ◽  
Yutaka Wakayama ◽  
Elke Scheer
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Carrier Transport ◽  
Comprehensive Analysis ◽  
Energy Structure ◽  
Core Shell ◽  
Single Charge ◽  
Scanning Tunnelling Microscope ◽  
Single Carrier ◽  
Scanning Tunnelling

We examined the modified electronic structure and single-carrier transport of individual hybrid core–shell metal–semiconductor Au-ZnS quantum dots using a scanning tunnelling microscope.

scholarly journals Experimental and Numerical Study of Fracture Behavior of Rock-Like Material Specimens with Single Pre-Set Joint under Dynamic Loading

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2690
Author(s):  
Bo Pan ◽  
Xuguang Wang ◽  
Zhenyang Xu ◽  
Lianjun Guo ◽  
Xuesong Wang
Keyword(s):  
Crack Initiation ◽  
Crack Propagation ◽  
Joint Angle ◽  
Simulation Software ◽  
Dissipated Energy ◽  
Energy Structure ◽  
Joint Angles ◽  
Crack Penetration ◽  
Before And After ◽  
The Impact

The Split Hopkinson Pressure Bar (SHPB) is an apparatus for testing the dynamic stress-strain response of the cement mortar specimen with pre-set joints at different angles to explore the influence of joint attitudes of underground rock engineering on the failure characteristics of rock mass structure. The nuclear magnetic resonance (NMR) has also been used to measure the pore distribution and internal cracks of the specimen before and after the testing. In combination with numerical analysis, the paper systematically discusses the influence of joint angles on the failure mode of rock-like materials from three aspects of energy dissipation, microscopic damage, and stress field characteristics. The result indicates that the impact energy structure of the SHPB is greatly affected by the pre-set joint angle of the specimen. With the joint angle increasing, the proportion of reflected energy moves in fluctuation, while the ratio of transmitted energy to dissipated energy varies from one to the other. NMR analysis reveals the structural variation of the pores in those cement specimens before and after the impact. Crack propagation direction is correlated with pre-set joint angles of the specimens. With the increase of the pre-set joint angles, the crack initiation angle decreases gradually. When the joint angles are around 30°–75°, the specimens develop obvious cracks. The crushing process of the specimens is simulated by LS-DYNA software. It is concluded that the stresses at the crack initiation time are concentrated between 20 and 40 MPa. The instantaneous stress curve first increases and then decreases with crack propagation, peaking at different times under various joint angles; but most of them occur when the crack penetration ratio reaches 80–90%. With the increment of joint angles in specimens through the simulation software, the changing trend of peak stress is consistent with the test results.

scholarly journals Measuring the frequency chirp of extreme-ultraviolet free-electron laser pulses by transient absorption spectroscopy

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Thomas Ding ◽  
Marc Rebholz ◽  
Lennart Aufleger ◽  
Maximilian Hartmann ◽  
Veit Stooß ◽  
...  
Keyword(s):  
Free Electron ◽  
Free Electron Laser ◽  
Transient Absorption ◽  
Extreme Ultraviolet ◽  
Ultrashort Pulses ◽  
Laser Pulses ◽  
Transient Absorption Spectroscopy ◽  
Energy Structure ◽  
Frequency Chirp

AbstractHigh-intensity ultrashort pulses at extreme ultraviolet (XUV) and x-ray photon energies, delivered by state-of-the-art free-electron lasers (FELs), are revolutionizing the field of ultrafast spectroscopy. For crossing the next frontiers of research, precise, reliable and practical photonic tools for the spectro-temporal characterization of the pulses are becoming steadily more important. Here, we experimentally demonstrate a technique for the direct measurement of the frequency chirp of extreme-ultraviolet free-electron laser pulses based on fundamental nonlinear optics. It is implemented in XUV-only pump-probe transient-absorption geometry and provides in-situ information on the time-energy structure of FEL pulses. Using a rate-equation model for the time-dependent absorbance changes of an ionized neon target, we show how the frequency chirp can be directly extracted and quantified from measured data. Since the method does not rely on an additional external field, we expect a widespread implementation at FELs benefiting multiple science fields by in-situ on-target measurement and optimization of FEL-pulse properties.

scholarly journals RNA Secondary Structures with Limited Base Pair Span: Exact Backtracking and an Application

Genes ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 14
Author(s):  
Ronny Lorenz ◽  
Peter F. Stadler
Keyword(s):  
Base Pair ◽  
Structure Prediction ◽  
Secondary Structure Prediction ◽  
Minimum Energy ◽  
Optimal Structure ◽  
Energy Structure ◽  
C Elegans ◽  
Z Scores ◽  
Limited Base ◽  
Optimal Span

The accuracy of RNA secondary structure prediction decreases with the span of a base pair, i.e., the number of nucleotides that it encloses. The dynamic programming algorithms for RNA folding can be easily specialized in order to consider only base pairs with a limited span L, reducing the memory requirements to O(nL), and further to O(n) by interleaving backtracking. However, the latter is an approximation that precludes the retrieval of the globally optimal structure. So far, the ViennaRNA package therefore does not provide a tool for computing optimal, span-restricted minimum energy structure. Here, we report on an efficient backtracking algorithm that reconstructs the globally optimal structure from the locally optimal fragments that are produced by the interleaved backtracking implemented in RNALfold. An implementation is integrated into the ViennaRNA package. The forward and the backtracking recursions of RNALfold are both easily constrained to structural components with a sufficiently negative z-scores. This provides a convenient method in order to identify hyper-stable structural elements. A screen of the C. elegans genome shows that such features are more abundant in real genomic sequences when compared to a di-nucleotide shuffled background model.

Regional integrated energy system schemes selection based on risk expectation and Mahalanobis-Taguchi system

2021 ◽  
pp. 1-18
Author(s):  
Jiahang Yuan ◽  
Yun Li ◽  
Xinggang Luo ◽  
Lingfei Li ◽  
Zhongliang Zhang ◽  
...  
Keyword(s):  
Energy Demand ◽  
Choquet Integral ◽  
Subjective Evaluation ◽  
Risk Attitude ◽  
Energy System ◽  
Energy Utilization ◽  
Utilization Efficiency ◽  
Energy Structure ◽  
Fuzzy Measures ◽  
Integrated Energy System

Regional integrated energy system (RIES) provides a platform for coupling utilization of multi-energy and makes various energy demand from client possible. The suitable RIES composition scheme will upgrade energy structure and improve integrated energy utilization efficiency. Based on a RIES construction project in Jiangsu province, this paper proposes a new multi criteria decision-making (MCDM) method for the selection of RIES schemes. Because that subjective evaluation on RIES schemes benefit under criteria has uncertainty and hesitancy, intuitionistic trapezoidal fuzzy number (ITFN) which has the better capability to model ill-known quantities is presented. In consideration of risk attitude and interdependency of criteria, a new decision model with risk coefficients, Mahalanobis-Taguchi system and Choquet integral is proposed. Firstly, the decision matrices given by experts are normalized, and then are transformed to minimum expectation matrices according to different risk coefficients. Secondly, the weights of criteria from different experts are calculated by Mahalanobis-Taguchi system. Mobius transformation coefficients based on interaction degree are to calculate 2-order additive fuzzy measures, and then the comprehensive weights of criteria are obtained by fuzzy measures and Choquet integral. Thirdly, based on group decision consensus requirement, the weights of experts are obtained by the maximum entropy and grey correlation. Fourthly, the minimum expectation matrices are aggregated by the intuitionistic trapezoidal fuzzy Bonferroni mean operator. Thus, the ranking result according to the comparison rules using the minimum expectation and the maximum expectation is obtained. Finally, an illustrative example is taken in the present study to make the proposed method comprehensible.

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