39 results about "Quantum chemical" patented technology

The invention discloses a generation equipment and generation method for non-electrolytic slightly-acidic hypochlorous acid water. The concentration of the slightly-acidic hypochlorous acid water can be lower than 200 ppm, especially be lower than 60 ppm; the pH value ranges from 6.20 to 6.80, the pH fluctuation range is controlled to be within plus or minus 0.05 at any value therebetween, and stable storage can be performed for 18 months. The generation equipment comprises at least one stage of purification device, a slightly-acidic hypochlorous acid water generation device, a control system and water supply ports. The purification device is used for purifying raw water from a raw water supply system. The slightly-acidic hypochlorous acid water generation device is located in the down stream of the purification device, and is provided with reaction devices, a water inlet and addition agent injection devices. The reaction devices are used for performing a quantum chemical reaction on addition agents and water from the purification device, and controlling H hydrated protons by stage to reach the stable saturated solubility of H ions, thereby processing into the slightly-acidic hypochlorous acid water with stable pH. The control system is electrically connected with the slightly-acidic hypochlorous acid water generation device, and is arranged to accurately control a whole generation process. The water outlets of the purification devices and the water outlet of the slightly-acidic hypochlorous acid water generation device are connected to the water supply ports through corresponding pipelines in a switchable way. The equipment can provide various functional water with different uses, and can switch water taking types according to user needs.

The invention discloses a method and application for constructing polarized force fields and a method and system for predicting drug crystal forms. The method for constructing chemical molecule polarized force fields is suitable for being executed in one or more computation apparatuses, and comprises the following steps of: carrying out optimization computation on a quantum chemical structure of a chemical molecule on the basis of an ab initio calculation method so as to obtain a locally optimized molecular structure; calculating the difference between first energy of the locally optimized molecular structure when the charge of the molecular structure is neutral and second energy of the locally optimized molecular structure when the molecular structure has a predetermined positive-valence charge, and taking the difference as a vertical ion potential corresponding to the molecular structure; calculating polarized force field parameters of the molecular structure on the basis of the vertical ion potential and the locally optimized molecular structure, wherein the polarized force field parameters comprise a multi-pole vector of atom distribution, a multi-pole polarization rate of the atom distribution and a frequency-related polarization rate; and constructing a corresponding polarized force field model on the basis of the locally optimized molecular structure and the calculated polarized force field parameters.

A process for preparing high-oxygen water bathing solution features that the light-quantum chemical oxygen-dissolving mechanism is used to dissolve a great deal of oxygen in water. The high-oxygen water bathing solution so prepared can provide oxygen to human body, relieve fatigue, beautify face and prevent diseases.

The invention discloses a Dy (III)-Cu (II) eutectic monomolecular magnet and a preparation method thereof. The chemical formula of the Dy (III)-Cu (II) eutectic monomolecular magnet is [Dy(hfac)3(H2O)2]-[Cu(acac)2], wherein hfac is a hexafluoroacetylacetone anion, and acac is an acetylacetone anion. The preparation method comprises the following steps: adding a methanol solution dissolved with Dy(hfac)3(H2O)2 into a dichloromethane solution dissolved with Cu(acac)2, performing room-temperature stirring for 15-20 min, filtering to obtain a clear solution, naturally volatilizing the clear solution for 3 d to obtain dark green crystals, filtering, and washing and drying the dark green crystals to obtain the Dy (III)-Cu (II) eutectic monomolecular magnet. The Dy (III)-Cu (II) eutectic molecular material has the performance of a single-molecule magnet, and has a wide application prospect in the aspects of high-density information storage equipment, quantum chemical calculation, spintronicsand the like as a molecular-based magnetic material.

A luminescent material contains a transition metal complex having at least one ligand in which the electron density in the p-orbital, which is in the outermost shell of a coordination element site of a metal at the level of the highest occupied molecular orbital calculated according to quantum chemical calculation (Gaussian09 / DFT / RB3LYP / 6-31G), is greater than 0.239 and less than 0.711.

The invention discloses a cross-scale simulation method for predicting microstructure evolution in a colloid shear motion process. The method comprises the following steps: (1) calculating an oligomer structure according to a density functional theory; (2) respectively constructing a sol system single-component coarse-grained structure model and a full-atom structure model; (3) carrying out structure optimization and dynamic balance on the full-atom model; (4) calculating interaction parameters among the components based on a full-atom model; (5) constructing a DPD model of a sol system by using a single-component coarse graining structure; (6) optimizing the structure of the DPD model and balancing dynamics; (7) setting unbalanced dynamic parameters, and performing shear simulation; and (8) outputting a result file, and ending the whole process. By combining quantum chemical calculation, molecular dynamics and dissipative particle dynamics, the fluid problem on time and space scales from microcosmic to mesoscopic, which cannot be solved by experiments, is solved; meanwhile, the method can be used for guiding industrial production after being optimized.

The invention belongs to the technical field of fiber surface modification, and discloses cellulose nanowhiskers, synthetic fibers, a cement-based composite material and a reinforcing method. According to the functionalized cellulose nanowhisker, surface functional groups are optimally designed through quantum chemical calculation, molecular dynamics simulation and machine learning, and the cellulose nanowhisker with better surface activity is formed. The functionalized cellulose nanowhisker provided by the invention has relatively large specific surface area and reaction activity and optimal adsorption performance with a cement-based material. And the cement can be promoted to hydrate, and the compactness, the mechanical property and the durability of the cement-based material are improved. The functionalized cellulose nanowhisker can be used as a coupling agent to improve the bonding between the fiber and a cement matrix. The existence of the functionalized cellulose nanowhiskers provides chemical activity for the fiber surface, changes the chemical characteristics of the fiber surface, and is more beneficial to improving the interface bonding force.

The invention discloses a method for predicting the reduction rate constant of a nitroaromatic compound. The method is characterized in that on the basis that a compound structure is known, a Gaussiansoftware program package is used to perform geometric full optimization on the molecular structure of the nitroaromatic compound to obtain quantum chemical parameters such as molecule volume Vm, EHOMO (energy of highest occupied molecular orbital), ELUMO (energy of highest unoccupied molecular orbital), frontier orbital energy level difference delta E, dipole moment mu, molecular polarizability alpha, IP (ionization potential) and compound total energy to serve as structure descriptors, the obtained structure descriptors are combined with reduction rate data, a partial least squares stepwiselinear regression method is used to build a quantitative relation equation between the structure descriptors and the reduction rates, and model verification is performed to guaranteed model predictingability. By the method, the reduction rate constant of the to-be-researched nitroaromatic compound can be effectively predicted, and necessary basic data can be provided for the durability, ecological risk evaluation and monitoring of nitroaromatic compound chemical products.

The invention discloses a method and application for constructing polarized force fields and a method and system for predicting drug crystal forms. The method for constructing chemical molecule polarized force fields is suitable for being executed in one or more computation apparatuses, and comprises the following steps of: carrying out optimization computation on a quantum chemical structure of a chemical molecule on the basis of an ab initio calculation method so as to obtain a locally optimized molecular structure; calculating the difference between first energy of the locally optimized molecular structure when the charge of the molecular structure is neutral and second energy of the locally optimized molecular structure when the molecular structure has a predetermined positive-valence charge, and taking the difference as a vertical ion potential corresponding to the molecular structure; calculating polarized force field parameters of the molecular structure on the basis of the vertical ion potential and the locally optimized molecular structure, wherein the polarized force field parameters comprise a multi-pole vector of atom distribution, a multi-pole polarization rate of the atom distribution and a frequency-related polarization rate; and constructing a corresponding polarized force field model on the basis of the locally optimized molecular structure and the calculated polarized force field parameters.

The invention discloses a method for determining a vinyl ethyl ether ozonization single-molecule reaction product based on a high-level quantum chemical calculation method in combination with an experiment. According to the method, the first principle density functional theory is combined with the de novo calculation theory, reaction kinetics simulation is adopted, existence of specific products is proved theoretically, and experiment condition setting is guided through simulation results; and determining ionization energy by comparing theoretical ionization energy and experimental signals under three different high-level quantum chemical calculation methods so as to determine the existence of the product, thereby perfecting the product identification method of the substance ozonization reaction. According to the invention, high-level quantum chemical calculation and dynamic simulation are used to verify the reaction feasibility, and a simulation result is used to guide the setting of an important experimental condition-reaction time, so that the cost is saved, the waste of drugs and instrument energy is avoided, and the method accords with the green chemistry concept.

The invention relates to the field of health risk assessment testing strategies, in particular to a method for predicting the skin permeability coefficient of organic chemicals. On the basis of obtaining the molecular structure of the compound, the quantitative structure-activity relationship (QSAR) is used to construct a prediction model by calculating the descriptors that characterize the structural features. Compared with the traditional test method for measuring skin penetration parameters, it is in line with animal welfare protection and reduces test time and cost. , which can quickly and effectively predict the skin permeability coefficient. The present invention is strictly in accordance with the 5 standards proposed by the Organization for Economic Co-operation and Development (OECD) for the construction and use of QSAR models, by calculating the physical and chemical properties, electrical properties, topology and quantum chemical parameters of compounds as predictive descriptors, and using K-S grouping to The original data is classified, and 7 optimal descriptors are screened out. Using the clear, simple, fast, and transparent GA-MLR algorithm, the model application domain is clear, and it has good fitting effect, robustness, and predictive ability. The skin permeability coefficient prediction model can accurately and efficiently predict the skin permeability coefficient of compounds, and provides an effective method for the health hazard assessment of organic compounds.

The invention discloses a method for predicting the reaction rate constant of chlorine free radicals of organic chemicals by using a quantitative structure-activity relationship model. Only through the basic molecular structure information of organic chemicals, calculate the quantum chemical descriptors with structural characteristics, and use the constructed QSAR prediction model to quickly and efficiently predict the k of organic chemicals Cl value. The method follows the QSAR model construction and verification guidelines promulgated by the Organization for Economic Co-operation and Development (OECD): using genetic algorithm-multiple linear stepwise regression analysis (GA-MLR) and support vector machine-multiple linear stepwise regression analysis ( SVM-MLR), high transparency and easy to apply; GA-MLR models all use quantum chemical descriptors, so the physical meaning of the descriptors is clear; it has a clear application domain and is applicable to a wide variety of organic compounds; it has good fit and robustness It is easy to program and can provide important data support for the environmental risk assessment and management of organic chemicals.

The invention discloses a method for quantitatively analyzing the photocatalytic performance of silver bromide clusters. The method is based on quantum chemical density functional theory to characterize and measure the photocatalytic performance of silver bromide clusters. Through the structural research of silver bromide clusters , to determine its stable structure, and analyze the electronic structure, absorption spectrum, and positions of valence and conduction bands of silver bromide clusters according to the energy band theory, and finally determine its photocatalytic performance. Combined with relevant experimental research literature, a method for characterizing and measuring the photocatalytic performance of clusters is summarized. The method does not require any experiments, and can characterize the photocatalytic performance of silver bromide clusters only by using quantum chemical theoretical calculation; the method can be extended to the measurement and characterization of photocatalytic performance of other photocatalysts.

The invention provides a quantum chemistry reaction optimization multi-relay selection method of a cognitive relay network. The method comprises steps of: 1, establishing a cognitive system relay selection model; 2, initializing a quantum molecule set and a system parameter; 3, evaluating the potential energy of all quantum molecules in the set and selecting the measurement state of the quantum molecule with the lowest potential energy as a global optimal solution; 4, arranging the kinetic energy of quantum molecules in a descending order, and performing decomposition reaction, invalid collision, and synthetic reaction; 5, evaluating the potential energy of newly generated quantum molecules, and if the minimum potential energy of the newly generated quantum molecules is less than the minimum potential energy of the previous generation, marking the newly generated quantum molecules as a new global optimal solution; and 6, if the number of iteration times is less than a preset maximum number of iteration times, returning to step 4, otherwise, outputting the global optimal solution. The method balances the primary user constraint condition and non-primary user constraint condition of the cognitive relay network, and chooses a relay selection scheme that maximizes the system throughput based on a quantum chemistry reaction mechanism.

The invention discloses a method for predicting the reduction rate constant of nitroaromatic compounds. On the basis of known compound structures, the molecular structure of nitroaromatic compounds is fully optimized by using Gaussian software package to obtain the molecular volume V m , the highest occupied orbital energy E HOMO , the lowest empty orbital energy E LUMO , Frontier orbital energy level difference △ E ,Dipole moment mu , molecular polarizability α , ionization potential I P Quantum chemical parameters such as the total energy of the compound are used as structural descriptors, and the obtained structural descriptors are combined with the data of the reduction rate, and the quantitative relationship between various structural descriptors and the reduction rate is established through the partial least squares stepwise linear regression method. relational equations to validate the model to assure its predictive power. The invention can simply, quickly and effectively predict the reduction rate constant of the nitroaromatic compound to be studied, and provide necessary basic data for the environmental persistence, ecological risk assessment and supervision of the nitroaromatic compound chemical.

The invention discloses a Dy(III)-Cu(II) eutectic single-molecule magnet and a preparation method thereof. The chemical formula is: [Dy(hfac) 3 (H 2 O) 2 ]‑[Cu(acac) 2 ], wherein hfac is hexafluoroacetylacetonate anion, acac is acetylacetonate anion, and the preparation method is as follows: dissolve Dy(hfac) 3 (H 2 O) 2 The methanol solution was added to the dissolved Cu(acac) 2 Dichloromethane solution, stirred at room temperature for 15-20 minutes, filtered, the resulting clear solution volatilized naturally, and dark green crystals were obtained after 3 days, filtered, washed, and dried to obtain the Dy(III)-Cu(II) eutectic molecular magnet , the Dy(III)-Cu(II) eutectic molecular material has the performance of a single-molecule magnet, and has broad application prospects as a molecular-based magnetic material in high-density information storage devices, quantum chemical calculations, and spintronics.