Changes in oxygen functionality of soluble portions and residues from bagasse sub- and supercritical alkanolyses: Identification of complex structural fragments

2019 ◽  
Vol 127 ◽  
pp. 105288 ◽  
Author(s):  
Guang-Hui Liu ◽  
Zhi-Min Zong ◽  
Fang-Jing Liu ◽  
Quan-Xi Zheng ◽  
Ju-Xin Li ◽  
...  
Keyword(s):  
Complex Structural ◽  
Oxygen Functionality

Strongly Coupled Redox-Linked Conformational Switching at the Active Site of the Non-Heme Iron-Dependent Dioxygenase, TauD

2019 ◽  
Author(s):  
Christopher John ◽  
Greg M. Swain ◽  
Robert P. Hausinger ◽  
Denis A. Proshlyakov
Keyword(s):  
Active Site ◽  
Structural Model ◽  
Heme Iron ◽  
Chemical Transformations ◽  
Experimental Conditions ◽  
Strongly Coupled ◽  
Non Heme Iron ◽  
Reversible Redox ◽  
Wide Range ◽  
Complex Structural

2-Oxoglutarate (2OG)-dependent dioxygenases catalyze C-H activation while performing a wide range of chemical transformations. In contrast to their heme analogues, non-heme iron centers afford greater structural flexibility with important implications for their diverse catalytic mechanisms. We characterize an <i>in situ</i> structural model of the putative transient ferric intermediate of 2OG:taurine dioxygenase (TauD) by using a combination of spectroelectrochemical and semi-empirical computational methods, demonstrating that the Fe (III/II) transition involves a substantial, fully reversible, redox-linked conformational change at the active site. This rearrangement alters the apparent redox potential of the active site between -127 mV for reduction of the ferric state and 171 mV for oxidation of the ferrous state of the 2OG-Fe-TauD complex. Structural perturbations exhibit limited sensitivity to mediator concentrations and potential pulse duration. Similar changes were observed in the Fe-TauD and taurine-2OG-Fe-TauD complexes, thus attributing the reorganization to the protein moiety rather than the cosubstrates. Redox difference infrared spectra indicate a reorganization of the protein backbone in addition to the involvement of carboxylate and histidine ligands. Quantitative modeling of the transient redox response using two alternative reaction schemes across a variety of experimental conditions strongly supports the proposal for intrinsic protein reorganization as the origin of the experimental observations.

Substituent effect on wave numbers of C=O valence vibrations in ferrocene derivatives

1983 ◽  
Vol 48 (6) ◽  
pp. 1635-1646 ◽  
Author(s):  
Alexander Perjéssy ◽  
Štefan Toma
Keyword(s):  
Linear Correlation ◽  
Substituent Effect ◽  
Empirical Relation ◽  
Ferrocene Derivatives ◽  
Wave Numbers ◽  
Complex Structural ◽  
Transmission Factors

Wave numbers of C=O valence vibrations of 83 ferrocene derivatives have been measured in tetrachloromethane. For a series of 154 compounds containing ferrocene skeleton linear correlation has been found between wave numbers of C=O vibration and X+(R) constants of structural fragments in the sense of modified and extended Seth-Paul-Van Duyse equation. Validity has been verified of the recently derived empirical relation for calculation of the X+(R) constants of complex structural fragments from values of constants of substituents and transmission factors for simple structural groupings. The transmission factors γ and π' for 1,3- and 1,1'-ferrocene system have been found to be well applicable to calculation of constants of structural fragments containing ferrocene skeleton.

Substituent effects in 1,3-indanediones

1982 ◽  
Vol 47 (5) ◽  
pp. 1486-1493 ◽  
Author(s):  
Alexander Perjéssy
Keyword(s):  
Substituent Effects ◽  
Empirical Equations ◽  
Substituent Constants ◽  
Complex Structural

The carbonyl stretching frequencies correlate well with substituent constants in a series of 166 1,3-indanediones using improved and extended Seth-Paul-Van Duyse equation. Transmissive factors and group electronegativities have been used to find empirical equations for calculation of substituent constants of more complex structural fragments.

scholarly journals Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lukas Vlcek ◽  
Shize Yang ◽  
Yongji Gong ◽  
Pulickel Ajayan ◽  
Wu Zhou ◽  
...  
Keyword(s):  
Effective Interaction ◽  
Mean Field ◽  
Interaction Model ◽  
Optimization Techniques ◽  
Statistical Hypothesis ◽  
Structure Property ◽  
Statistical Hypothesis Testing ◽  
Stochastic Representation ◽  
Scanning Transmission ◽  
Complex Structural

AbstractExploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of MoxRe1-xS2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

scholarly journals Actuation Characteristics of Basic Body Plans for Soft Modular Pneubotics in Architecture

Buildings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 106
Author(s):  
Davor Andrić ◽  
Josip Galić ◽  
Karin Šerman
Keyword(s):  
Qualitative Analysis ◽  
Individual Element ◽  
Physical Form ◽  
Basic Body ◽  
Complex Structural ◽  
Modular Structures ◽  
Capacity To Change

The article examines the actuation characteristics of different basic structural schemes—basic body plans—for soft modular pneubotics in architecture are investigated. Eight basic body plans are translated from abstract expressions into their corresponding modular structures and (re)constructed in their physical form using up to 12 soft unit elements in the shape of a cube. Reconstructed basic body plans are then examined through a qualitative analysis of their ability to actuate and change the shape of the structure. Through adaptive manual inflation of an individual element, a group of elements, or all elements at once, motions and transformations are produced and evaluated. The results show that five out of eight basic body plans have higher actuation capacity while three show a less pronounced capacity to change shape. Based on the most pronounced characteristics of the examined basic body plans, design opportunities for potential architectural applications are proposed. These include structures that can self-erect, lift, tilt, bend, change thickness, curvature, etc. What is also shown is that basic body plans could be combined into one complex structural body.

scholarly journals Exceptional Mechanical Properties and Heat Resistance of Photocurable Bismaleimide Ink for 3D Printing

Materials ◽  
2021 ◽  
Vol 14 (7) ◽  
pp. 1708
Author(s):  
Wenqiang Hua ◽  
Qilang Lin ◽  
Bo Qu ◽  
Yanyu Zheng ◽  
Xiaoying Liu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
3D Printing ◽  
Heat Resistance ◽  
Three Dimensional ◽  
Mechanical And Thermal Properties ◽  
Amino Group ◽  
Building Models ◽  
Fast Processing ◽  
Forming Precision ◽  
Complex Structural

Photosensitive resins used in three-dimensional (3D) printing are characterized by high forming precision and fast processing speed; however, they often possess poor mechanical properties and heat resistance. In this study, we report a photocurable bismaleimide ink with excellent comprehensive performance for stereolithography (SLA) 3D printing. First, the main chain of bismaleimide with an amino group (BDM) was synthesized, and then, the glycidyl methacrylate was grafted to the amino group to obtain the bismaleimide oligomer with an unsaturated double bond. The oligomers were combined with reaction diluents and photo-initiators to form photocurable inks that can be used for SLA 3D printing. The viscosity and curing behavior of the inks were studied, and the mechanical properties and heat resistance were tested. The tensile strength of 3D-printed samples based on BDM inks could reach 72.6 MPa (166% of that of commercial inks), glass transition temperature could reach 155 °C (205% of that of commercial inks), and energy storage modulus was 3625 MPa at 35 °C (327% of that of commercial inks). The maximum values of T-5%, T-50%, and Tmax of the 3D samples printed by BDM inks reached 351.5, 449.6, and 451.9 °C, respectively. These photocured BDM inks can be used to produce complex structural components and models with excellent mechanical and thermal properties, such as car parts, building models, and pipes.

Sign in / Sign up

Export Citation Format

Share Document