71 results about "Molecular property" patented technology

A process for the preparation of a latex polymer consistent with E/A (emulsion/aggregation/coalescence) toner manufacture. The process utilizes a standard (universal) latex composition and involves chain-transfer agent partitioning, emulsion polymerization that provides a latex polymer with a wide range of molecular properties. In particular, the process customizes a wide range Mw (weight average molecular weight) latex, without substantially varying the Mn (number average molecular weight) and hence, without substantially varying Tg (glass transition temperature) such that good toner performance is maintained. In a preferred process, a latex polymer is prepared by mixing a seed particle latex, generated by aqueous emulsion polymerization of a first portion of a monomer emulsion, with a second portion of the monomer emulsion and at least one chain-transfer agent. The mixing is done in the presence of a free-radical initiator and heated, and wherein the monomer emulsion comprises a mixture of polymerization reagents of at least one monomer, at least one chain-transfer agent, at least one surfactant, and water. This process may be applied to core-shell polymerization as well. These latex polymers are ideally suited in the manufacture of toner and developer for electrophotographic imaging and printing.

Embodiments of the invention provide methods, systems, and articles of manufacture for modeling molecular properties based on information obtained from sources other than direct empirical measurements of the properties. Embodiments of the invention use “virtual data” related to molecular properties to train a molecular properties model. Virtual data about a molecule may include real-valued data (e.g. measurement values falling along a continuous range) or a positive or negative assertion about whether a molecule exhibits a property of interest. Virtual data may be generated using a variety of techniques and may be further characterized by confidence in the accuracy of the virtual data. In addition to virtual data, embodiments of the invention may use “virtual molecules” paired with “virtual data” to train a molecular properties model. The virtual molecules may themselves be generated in a variety of ways.

The invention discloses a system for computer-aided design of energetic compound molecules. The system is used for aided design and development of a novel energetic compound molecular structure and forecasting the detonation property of the novel energetic compound molecular structure. The system at least comprises a user input module, a file input/output module, a molecular structure conversion module, a display module, a detonation parameter predicting module and a molecular combination library generating module, wherein the user input module is used for drawing a molecular planar structure; the file input/output module can read, correct and store known file formats; the molecular structure conversion module can convert the molecular planar structure drawn by a user into a three-dimensional structure; the display module can display an opened molecular structure file or the molecular structure drawn by the user; the detonation parameter predicting module can predict the detonation parameter according to the molecular properties; and the molecular combination library generating module utilizes a combinatorial chemistry principle to generate an energetic compound molecular combination library.

Provided is a biaxially-oriented polypropylene film for a capacitor, metal evaporated film using the capacitor and cast raw sheet for obtaining the same. The biaxially-oriented polypropylene film for a capacitor is obtained by adding 92-95% of addition resin B in a quantity ([mmmm]) of 1-20 mass% in relation to the total mass of the resin mixture, in a main resin A with the internal compensation five unit group percentage ([mmmm]). The film is a biaxially-oriented polypropylene film composed of more than two kinds of different stereoregularity in the isotactic polypropylene resin with molecular properties. The temperature of a mechanical dispersion peak (crystal dispersion) (tan delta ) in a temperature loss tangent curve, which is obtained by a dynamic solid viscoelasticity measurement at a heating rate of 2[deg] C/minutes with a frequency of 0.5 Hz, is >= 80[deg] C.

The invention discloses a phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane and a preparation method thereof. The preparation method comprises the steps of evenly mixing distilled water with vinyl-containing trialkoxysilane, dropwise adding catalyst slowly under the stirring condition, and increasing temperature to 50-60 DEG C, thus obtaining vinyl-containing hyperbranched polysiloxane; and mixing the vinyl-containing hyperbranched polysiloxane with 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide, adding initiator and alcohol solvent, increasing temperature to 95-100 DEG C, and carrying out purification, filtering, reduced pressure distillation and vacuum drying after reaction is finished, thus obtaining phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane. The phosphaphenanthrene structure and vinyl containing-hyperbranched polysiloxane integrates molecular properties of hyperbranched polysiloxane, 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide and vinyl, thus having wide application prospects on polymer modification aspect. The preparation method adopted has the advantages of wide applicability and simple operation process.

Embodiments of the invention provide methods for evaluating the accuracy of a molecular model properties model (or predictions generated using a molecular properties model). The accuracy of a molecular properties model may be evaluated using three general approaches, (i) by using the same data set to both train the model and to estimate the accuracy of the model, (ii) by using distinct data sets to train and subsequently test a model, and (iii) by using multiple models (or sets of predictions).

The invention provides a molecular property prediction method and system, and relates to the fields of quantum chemistry/computational chemistry, chemical informatics and machine learning/artificial intelligence. Under the framework of chemical multi-world explanation, a density functional theory, chemical informatics and machine learning/artificial intelligence means are used, information such asa molecular structure, a base group, a functional and the like is used as input, and a prediction result of molecular property is output through a machine learning model. According to the method, anytype of molecular structure and any calculation strategy can be predicted, and the method is more accurate than a common experience method and a regression analysis method.

The reactivity of given metabolites is assessed using selected empirical atomic properties in the potential reaction center. Metabolic reactions are represented as biotransformation rules. These rules are generalized from the patterns in reactions. These patterns are not unique to reactants but are widely distributed among metabolites. Using a metabolite database, potential substructures are identified in the metabolites for a given biotransformation. These substructures are divided into reactants or non-reactants, depending on whether they participate in the biotransformation or not. Each potential substructure is then modeled using descriptors of the topological and electronic properties of atoms in the potential reaction center; molecular properties can also be used. A Support Vector Machine (SVM) or classifier is trained to classify a potential reactant as a true or false reactant using these properties.

Method, apparatus, and article of manufacture for modeling the biological effects of a molecule are disclosed. A machine learning application may be configured to process a set of training examples regarding a biological property of interest. Once trained, the machine learning application may be configured to generate a prediction regarding a property of interest for a test molecule. Embodiments of the invention provide a meta-model configured to generate a biological effect prediction for a molecule based on the predictions generated for the test molecule by a plurality of molecular property models.

The invention discloses a novel coal mine foam dedusting agent. The agent is prepared from, by weight, 0.45-0.80% of foaming agent, 0.01-0.03% of foam stabilizer, 0.20-0.85% of wetting agent and 98.79-98.99% of water. Lauryl glucoside, polyanionic cellulose, alkylphenol polyoxyethylene ether and fatty alcohol-polyoxyethylene ether glucoside are fully mixed with water, then the liquid mixture is put into a foam dedusting foamer for mining to generate foam, the foam is conveyed to a dust source to cover the dust source, correspondingly dust generated by the dust source is caught and sedimented,and finally, a great operation environment under a coal mine well is ensured. Hydrophobic groups (also named as lipophilic groups), adsorbed to a water source layer, of wetting agent molecules are thefirst ones in contact with coal dust and are composed of long organic carbon chains; the molecular property of the hydrophobic groups is similar to that of the surface of the coal dust, and comparedwith water molecules, the hydrophobic groups can achieve adsorption more easily, so that the dust catching efficiency of the foam is improved, the dustfall rate is increased to 97% or above, and the dustfall efficiency is improved.

Electronic circuits based on molecular transistors, generally used in place of semiconductors. More particularly, the invention relates to a unique method of wiring of a three-terminal molecule (or an aggregate thereof) to serve as an electronic transistor, containing a gate electrode, a source electrode, and a drain electrode. The source electrode and drain electrode are fabricated from one metal and the gate electrode is fabricated from another metal. The usage of molecular properties in this context provides significant advantages over the fabrication methods of the prior art.

The invention discloses a dust settling agent for a coal mine and a using method thereof. 0.04 to 0.06 weight percent of octylphenol polyoxyethylene ether, 0.04 to 0.06 percent of dodecyl betaine, 99.547 to 99.91 percent of water and 0.111 to 0.333 percent of calcium chloride are mixed fully; and the mixture is pressed into a spraying and dust settling system on the working surface of the coal mine for spraying. The octylphenol polyoxyethylene ether, the dodecyl betaine, the water and the calcium chloride are mixed fully, both the octylphenol polyoxyethylene ether and the dodecyl betaine are surface active substances of which each molecule consists of a hydrophilic group and a hydrophobic group, and the hydrophobic group generally consists of a longer organic carbon chain, has a surface molecular property similar to that of coal dust and is easier to adsorb than moisture, so that the dust catching efficiency of water is improved, dust settling efficiency is over 90 percent and dust settling water consumption is saved.

The invention provides a method for measuring the distribution, metabolism and clearance of traceable small molecule compounds in the brain, the method comprising: placing the brain of the subject under test in an imaging device; using the imaging device to form the basis of the brain of the subject under test Imaging; introduce the compound into the interstitial fluid of the brain of the subject; use the imaging device to form a dynamic image of the brain of the subject; perform temporal and spatial preprocessing on the dynamic image and the basic image to obtain the net concentration image of the compound in the brain; Model estimation and analysis are performed on the net concentration images to obtain information on the distribution, metabolism and clearance process of compounds in the brain after they diffuse in the interstitial fluid of the brain. The present invention introduces a traceable small molecule compound of a corresponding size, dynamically displays and quantitatively measures the process of distribution, metabolism and clearance of the molecule and small molecules with similar molecular weight and properties in the brain through the brain tissue fluid in the living body.

The invention relates to a method for calculating a light petroleum fraction distillation range according to a molecular composition. The method comprises the following steps of (1) converging molecular types of all light fractions in petroleum production, and establishing a molecular composition database covering light petroleum fractions and products; (2) establishing a molecular property and temperature parameter database based on the molecular composition database; (3) establishing a molecular hybrid property calculation model database based on the molecular composition database; (4) obtaining real monomer hydrocarbon of detected oil and oxygen-containing compound composition data, wherein the data can be obtained by laboratory analysis or by mathematical model prediction; and (5) based on the monomer hydrocarbon and an oxygen-containing compound obtained in the step (4), calculating and acquiring the distillation range of the light petroleum fraction. The method has good versatility and is suitable for distillation range calculation of the light petroleum fractions and the products and accuracy is high; and problems that an existing chromatographic simulation distillation andEngler distillation association conversion error is large and difficulty is large too are solved.

A new method is presented for measuring the molecular properties of an unfractionated solution of macromolecules. Sample aliquots spanning a range of concentrations are injected sequentially into a stream of solution and flow towards the detectors. Each aliquot produces, thereby, an effective “peak” whose elements correspond to different concentrations of the diluted aliquot. The weight averaged molar mass, the mean square radius, and the second virial coefficient of the macromolecules in solution are derived from an analysis of the angular and concentration dependence of the scattering signals throughout the corresponding peaks. In contrast to earlier on-line methods, better accuracy is achieved, while using a smaller quantity of sample. A similar method for determining cross virial coefficients between two distinct species of macromolecules is also presented.

The invention relates to a molecule discovery method based on graph Bayesian optimization. The method comprises the steps of acquiring a candidate molecule set; randomly selecting a plurality of molecules from the candidate molecule set for property evaluation to obtain a molecule-property pair set; training an agent model according to the molecule-property pair set to obtain a trained agent model; performing property prediction on molecules in the candidate molecule set according to the trained agent model, and selecting desired molecules from the candidate set to perform property evaluationto obtain desired molecule properties; and finding molecules having desired properties according to the desired molecular properties. According to the molecule discovery method based on graph Bayesianoptimization, the molecules in the candidate set are predicted, then the molecules are selected according to the prediction result for evaluation to obtain the actual properties of the molecules, themolecules are selected accordingly for evaluation, the evaluation frequency of the molecules is reduced, and thus the analysis and evaluation cost is reduced.

The invention discloses an ssDNA aptamer capable of specifically identifying N-cadherin, and a screening method and application of the ssDNA aptamer. The aptamer has a nucleotide sequence disclosed byany one of SEQ ID No.1-8. Preferably, the nucleotide sequence of the aptamer is disclosed by SEQ ID No.6. The ssDNA aptamer disclosed by the invention can be subjected to in vitro screening, has a short screening period, can be conveniently synthesized, can easily mark various functional groups and reporter molecules, has stable properties and can be stored and utilized for a long time. The ssDNAaptamer disclosed by the invention is especially suitable for detecting N-cadherin protein.

The invention discloses a drug small molecule property prediction method, device and equipment based on a graph neural network, relates to the technical field of artificial intelligence, and can solve the technical problems of low efficiency and low accuracy of drug small molecule property prediction at present. The method comprises the following steps: generating a molecular graph structure according to a chemical molecular structure of a target drug small molecule, and generating a molecular sub-graph structure according to a functional group intermediate structure of the target drug small molecule; determining a first feature vector corresponding to the molecular graph structure and a second feature vector corresponding to the molecular sub-graph structure by using a target graph neural network model; and constructing a third feature vector according to the first feature vector and the second feature vector, and inputting the third feature vector into a trained property prediction model to obtain a property prediction result of the target drug small molecule. The method is suitable for realizing intelligent prediction of drug micromolecule properties based on an artificial intelligence technology.