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84 results about "Bond length" patented technology

In molecular geometry, bond length or bond distance is defined as the average distance between nuclei of two bonded atoms in a molecule. It is a transferable property of a bond between atoms of fixed types, relatively independent of the rest of the molecule.

Theoretical method for screening high-efficiency perovskite sensitizer

The invention discloses a theoretical method for screening a high-efficiency perovskite sensitizer. The method comprises the following steps: structurally optimizing a perovskite model on the basis of a first principle, and performing electronic and spectral characteristic calculation; analyzing a stable structure to obtain a lattice constant and bond length and bond angle characteristics; performing electronic and spectral characteristic calculation on perovskite by virtue of VASP (Vienna Ab-initio Simulation Package) software, drawing a charge density map, a state density map, an energy band structure chart and a spectrum chart by virtue of software such as VESTA and Origin, and analyzing the forbidden bandwidth of perovskite, an electron orbit transition rule, a crystal binding type, frontier orbit compositions and light absorption characteristics by virtue of a valence bond theory and an energy band theory; screening the high-efficiency perovskite sensitizer by comparing spectral absorption characteristics. According to the theoretical method for researching an internal mechanism of perovskite and screening the high-efficiency perovskite sensitizer, a direct theoretical guide is provided for the design of a perovskite solar cell, the research and development cycle of the cell is shortened, and research and development cost is lowered.
Owner:CHINA UNIV OF PETROLEUM (EAST CHINA)

Host-guest processes and formulations for delivering bio-affecting compounds

Processes and formulations are provided that are capable of protecting, stabilizing, and/or topically delivering one or more bio-affecting compounds. More particularly, the invention relates to processes of making a composition having a host compound capable of accepting one or more bio-affecting guest compounds, and new compositions formed by the processes. The processes and formulations can be used to protect and stabilize bio-affecting compounds of widely-different solubility characteristics. The processes include formulating a host composition having a host capable of accepting a guest, the processes comprising mixing, in any order: (i) a non-ionic surfactant s elected from the group consisting of compounds having a chemical structure: where "-CH-O-CH-" represents an epoxide group, where Ra and Rb are hydrocarbons that can be the same or different, where at least one of the Ra and Rb hydrocarbons includes an epoxide group within 3 carbons of the hydrocarbon attachment to contribute to the desired hydrolypid balance of 7-9, where Rc is hydrogen or a methyl group, and where Rd is a methylene group (-CH2-), an ethyl group (-CH2-CH2-), or a structurally equivalent link with a bond length range about the same as or shorter than that provided by an ethyl group, and having a hydro-lipid balance in the range of 7-9; (ii) an amphoteric surfactant selected from the group consisting of organic compounds having the chemical formula NH3-R-COOH, where R is a straight, branched, or aromatic hydrocarbon structure having 6-24 carbons; (iii) a solvent for the amphoteric surfactant; (iv) an aromatic selected from the group consisting of compounds having at least one aromatic five or six-member ring; (v) an aluminum cation; (vi) a Lewis acid that is not a Bronsted-Lowry acid; and (vii) a Bronsted-Lowry acid. According to a further aspect of the invention, one or more compounds are selected to be sequentially mixed with the host composition to form a stable molecular environment, which is sometimes referred to herein as a process of molecular stacking.
Owner:CHAMP CHARLES W +1

Host-guest processes and formulations for delivering bio-affecting compounds

The invention relates to processes of making a composition having a host compound capable of accepting one or more bio-affecting guest compounds, and compositions formed by the processes. The processes comprise mixing, in any order: (i) a non-ionic surfactant selected from the group consisting of compounds having chemical structure (I) where "-CH-O-CH-" represents an epoxide group, where Ra and Rb are hydrocarbons that can be the same or different, where at least one of the Ra and Rb hydrocarbons includes an epoxide group within 3 carbons of the hydrocarbon attachment to contribute to the desired hydrolipid balance of 7-9, where Rc is hydrogen or a methyl group, and where Rd is a methylene group, and ethyl group, or a structurally equivalent link with a bond length range about the same as or shorter than that provided by an ethyl group, and having a hydro-lipid balance in the range 7-9; (ii) an amphoteric surfactant selected from the group consisting of organic compounds having the chemical formula NH3-R-COOH, where R is a straight, branched, or aromatic hydrocarbon structure having 6-24 carbons; (iii) a solvent for the amphoteric surfactant; (iv) an aromatic selected from the group consisting of compounds having at (I) least one aromatic five or six-member ring; (v) an aluminum cation; (vi) a Lewis acid that is not a Bronsted-Lowry acid; and (vii) a Bronsted-Lowry acid.
Owner:CHAMP CHARLES WALTON +1

Preparation method of high-performance supported metal silicide catalyst and application thereof

The invention discloses a preparation method of a high-performance supported metal silicide catalyst and application thereof, and belongs to the field of catalytic science and technology. In the catalyst, silicon atoms enter metal lattices, and cause the metal lattices to be expanded and metallic bond length to be increased, and structural changes, physical property changes and the like provide metal silicides with special catalytic properties. The preparation method comprises the following steps: a carbonyl compound and an organic silicon compound are used as raw materials, and a metal organic silicide precursor is obtained after low temperature reaction and purification by sublimation; and the metal organic silicide precursor is sublimated to a carrier in a fluidized bed reactor for metal organic chemical vapor deposition, thus obtaining the high-performance supported metal silicide catalyst. The catalyst can be applied to multi-phase hydrogen-related catalytic reactions such as naphthalene hydrogenation, selective hydrogenation of alkyne or diene, hydrodesulfurization and hydrodenitrogenation reactions. The preparation method solves the problem of low surface area of metal silicides prepared by traditional methods, and has advantages of simple operation and easy control.
Owner:DALIAN UNIV OF TECH

Quantum limit catalysts and hydrogen storage materials

A quantum limit catalyst. The quantum limit corresponds to a size domain in which material properties are no longer constrained by the structure and bonding requirements imposed by the macroscopic length scale. The instant quantum limit catalyst is comprised of atomic aggregations whose dimensions correspond to the quantum limit. In the quantum limit, the atomic aggregations acquire structural configurations and electronic interactions not attainable in the macroscopic limit. The structural configurations possible in the quantum limit correspond to atomic aggregations having bond lengths, bond angles, topologies and coordination environments that differ from those found in the macroscopic limit. The electronic interactions possible in the quantum limit originate from wavefunction overlap and tunneling between atoms and lead to modifications in the magnitude and/or spatial distribution of electron density at catalytic sites to provide improved catalytic properties. The modifications in electron density and wavefunction characteristics (overlap and directionality) achieved in the quantum limit provide, in effect, “new” or “virtual” chemical elements whose structure and bonding deviate from those associated with the “standard” chemical elements of conventional materials. Combinations of virtual elements provide virtual alloys having structures and properties not available in conventional alloys. Representative quantum limit catalysts include materials comprised of quantum scale atomic aggregations of metal atoms. The aggregations include one or more metals and have sizes in the angstrom scale range. Examples including catalysts derived from Fe, Mg, V and Co are disclosed. Catalytic properties are exemplified in the context of hydrogen storage. Methods that may be used to prepare quantum limit catalysts include sonochemical synthesis, thermal decomposition, and reduction.
Owner:HARNYSS IP LLC +1

Construction method for food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model

The invention relates to a construction method and application for a food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model. The method comprises the steps of using a food-borne polypeptide with known activity as a research object, utilizing the three-dimensional quantitative structure-activity relationship technology for establishing the food-borne polypeptide antioxidant activity three-dimensional quantitative structure-activity relationship model, and adopting the MM+ method the semi-empirical quantum chemistry method AM1, the DFT method and other quantum chemistry technologies to obtain quantum chemistry parameters. According to the construction method, analysis and statistics are carried out on the food-borne polypeptide quantum chemistry parameters, the antioxidant activity sites of the food-borne polypeptide are determined, and quantitative structure-activity model is constructed by utilizing the bond length, charge distribution, frontier molecular orbit energy parameters of the activity sites and food-borne polypeptide antioxidant activity values. The constructed model can rapidly and accurately predict the activity value of the food-borne polypeptide with the unknown activity, and the relationship between the antioxidant activity and structural features can be reasonably explained; compared with a traditional high throughput screening technology, the screening efficiency is greatly improved, and the cost is reduced.
Owner:CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY

Heteropolycopper niobate, preparation method thereof and application thereof in photocatalytic degradation of dye wastewater

The invention discloses heteropolycopper niobate, a preparation method thereof and application thereof in photocatalytic degradation of dye wastewater, and belongs to the technical field of synthesis and photocatalysis of polyniobate. The key points of the technical scheme are as follows: the molecular formula of the heteropolycopper niobate is H6[Cu(en)2]4[CuNb12O40(VO)2].7H2O; in a polyanion [CuNb12O40(VO)2]14, the bond length of the Cu-O bonds of central heteroatomic copper and surrounding oxygen atoms are 1.728A'; two V4+ cover caps are located at the two poles of the polyanion; in a cationic complex [Cu(en)2]2+, the bond length of the Cu-N bond is 2.022 A'; and each polyanion is respectively connected with four cationic complex through Cu-O(t) bonds. The invention also discloses a preparation method of the heteropolycopper niobate and application of the heteropolycopper niobate in the photocatalytic degradation of dye wastewater. The heteropolycopper niobate prepared in the invention is the first heteropoly niobate which regards late transition metal as a heteroatom, is simple in synthesis process and low in cost, is absorbed in a UV region and a visible light region, and has relatively good application prospect in the field of photocatalysis.
Owner:HENAN NORMAL UNIV

Length measuring and tracing method using graphene bond length as measuring reference

The invention discloses a length measuring and tracing method using a graphene bond length as a measuring reference. The graphene bond length is used as a length measuring and tracing reference, length measuring and tracing are carried out on an object to be detected by the number of detected graphene bond lengths, and sub-nanometer grade precision length measuring and tracing are realized. Ultra-precision synchronous motion control connection is carried out on the object to be detected and a graphene reference sample bearing table, the number of the graphene bond lengths is scanned to represent the motion length of the graphene reference sample bearing table, and the motion of the graphene reference sample bearing table is detected in real time, so that the sub-nanometer grade precision length measuring is carried out on the object to be detected, and sub-nanometer grade precision length measuring and tracing are realized. As graphene lattices are used as the length measuring and tracing reference, the length measuring and tracing method has the characteristics of high stability, high measuring precision capable of reaching a sub-nanometer grade, simpleness, reliability and the like and has wide application prospects in the field of ultra-precision measuring and tracing.
Owner:XI AN JIAOTONG UNIV

Evaluation method for simulating oil-water interface characteristics of alkylbenzene sulfonate surfactant based on molecular dynamics

The invention discloses an evaluation method for simulating oil-water interface characteristics of an alkylbenzene sulfonate surfactant based on molecular dynamics. The method comprises establishing amolecular structure model of alkylbenzene sulfonate by adopting software; then, performing quantum chemistry calculation by utilizing software to obtain optimized molecular conformation and all-atomic structure charge parameters of alkylbenzene sulfonate; optimizing the molecular structure of alkylbenzene sulfonate to obtain optimized molecular topological structure parameters of the bond length,the bond angle and the dihedral angle; establishing a system model of oil-phase molecules, water molecules and alkylbenzene sulfonate by utilizing molecular accumulation software; and finally carrying out molecular dynamics calculation on a simulation system by utilizing molecular dynamics calculation software to evaluate the oil-water interface characteristics of alkylbenzene sulfonate. According to the method, the oil-water interface microcosmic action mechanism of the alkylbenzene sulfonate surfactant for chemical flooding can be clarified from molecular and atomic scales, and certain theoretical guidance is provided for application of alkylbenzene sulfonate in the field of oilfield chemical flooding.
Owner:NANJING POLYTECHNIC INSITUTE

Electrode for electrolytic processes and method of manufacturing thereof

The invention relates to an electrode for electrolytic processes, particularly to a cathode suitable for hydrogen evolution in an industrial electrolysis process comprising a metal substrate coated with an external catalytic layer containing crystalline ruthenium oxide having a highly ordered rutile-type structure with Ru Ru and Ru O bond length characterised by a Debye-Waller factor lower than a critical value. The catalytic outer layer may contain rare earth oxides, such as praseodymium. The electrode may also comprise an internal catalytic thin layer platinum-based, which gives an enhanced protection against accidental current reversal events.
Owner:IND DE NORA SPA

Method for simulating linear polymer crystallization

The invention discloses a method for simulating linear polymer crystallization. The method comprises the following steps of building a polymer model, simulating crystallization, building a polymer coarse-grained model, and setting particle position, particle initial velocity, bond length and bond angle; setting a corresponding force field for the polymer model, i.e. adopting LJ-96 potential for intermolecular forces, and adopting corresponding energy potential for bond length and bond angle; initially setting corresponding periodic boundary conditions for the model; sequentially performing down balance when T* is equal to 0.1, temperature raising NPT movement from T* which is equal to 0.1 to T* which is equal to 1.6, NPT balance movement when T* is equal to 1.6, temperature reducing NPT movement from T* which is equal to 1.6 to T* which is equal to 0.4 under the experiment temperature, and NPT balance movement when T* is equal to 0.4 on the model. According to the computer simulation method provided by the invention, the defect of the traditional observation experiment method is overcome; integral and real-time observation can be performed, and the result shows that computer simulated data can be well identical to the traditional experiment data.
Owner:TIANJIN UNIV

Method for broadening the light emitting range of lead-free double perovskite

ActiveCN110437831ABroaden the fluorescence spectral rangeReduce manufacturing costLuminescent compositionsOctahedronFluorescence
The invention relates to a method for broadening the light emitting range of lead-free double perovskite. The method comprises: placing submicron-scale Cs2AgBiBr6 as a sample in a pressure chamber, continuously pressurizing the sample by using a diamond anvil cell press as a pressurizing device and using silicone oil as a pressure transmitting medium, and releasing the pressure to achieve a normalpressure so as to obtain the Cs2AgBiBr6 perovskite with a broadened fluorescence range. According to the present invention, by applying external pressure, the pressure can change the atom arrangementmode and the electronic structure so as to affect the interaction between the atoms; and the inorganic octahedrons AgBr6 and BiBr6 in Cs2AgBiBr6 are twisted under the pressure, such that the same length of the Ag-Br bond and the Bi-Br bond is respectively converted into the two bond lengths so as to increase the number of the STEE states between the band gaps and expand the fluorescence emissionrange, wherein the fluorescence range of the Cs2AgBiBr6 material is broadened to 520-1000 nm, and the full width at half maximum is broadened to 230-245 nm.
Owner:ZHENGZHOU UNIV

Thermal restoring net-structured hydrogen bond supermolecule elastomeric polymer and preparation method thereof

The invention provides a polymer with the following hydrogen bond supermolecule net-structure, which has significant thermal restoring performance and good mechanical strength and elasticity, and facilitates the low temperature shaping process and cyclic utilization of the material. The synthesized oligomer is used as the skeleton of the hydrogen bond net-structured supermolecule polymer, and themain chain of the synthesized oligomer is provided with groups of hydrogen bond-forming factors such as carbonyl group (C=O), amino-group (-NH- or -NH2), sulfonyl group (O=S=O) and the like. Because the acting force of the hydrogen bond is much smaller than the force of the covalent bond, the length of the hydrogen bond is increased and the association speed is accelerated during the process of raising the temperature, so that the hydrogen bond supermolecule polymer has a lower melting point, thereby having better thermal restoring performance. In addition, though the single hydrogen bond force is smaller, the hydrogen bond supermolecule net-structure has good mechanical strength and elasticity due to the stable structure of the hydrogen bond supermolecule net-structure.
Owner:EAST CHINA UNIV OF SCI & TECH

Blue light-ultraviolet continuously-adjustable aluminate fluorescent powder and preparation method thereof

The invention provides a blue light-ultraviolet continuously-adjustable aluminate fluorescent powder and a preparation method thereof. A Si-N bond is substituted for a Al-O bond; after the substitution, the internal structure of the fluorescent powder is improved; and thus, the luminescent spectrum of the fluorescent powder is continuously adjustable from blue light to ultraviolet light according to different substitution proportions. The fluorescent powder is more stable due to the doping of the Si-N key. The Si-N bond and Al-O bond have similar bond lengths, Si and Al, and O and N have similar bonding characteristics according to the diagonal line principle, so the Al-O bond in the aluminate-base fluorescent powder can be easily partially substituted by the Si-N bond; according to the charge compensation effect, after (SiN)+ is substituted for (AlO)+, the charge balance can be maintained; the bond length of the Si-N bond is slightly smaller than that of the Al-O bond, so that the matrix lattice constant is reduced, the cell volume is correspondingly reduced, and the atomic arrangement in the matrix is closer; and N with relatively smaller electronegativity can stabilize the Ce<2+>, so the material stability and light-emitting stability of the fluorescent powder are enhanced.
Owner:UNIV OF ELECTRONICS SCI & TECH OF CHINA
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