11 results about "Partition coefficient" patented technology

Predict the retention time of the target substance obtained by high-performance liquid chromatography. [Solution] In the retention time prediction method, a parametric function is created using a linear combination of the partition coefficients between the mobile phase and multiple stationary phase models. For multiple standard substances, the partition coefficients between the mobile phase and multiple stationary phase models are calculated by quantum chemical calculations using molecular structure information. Using the retention times and partition coefficients of the multiple standard substances, the parameters of the partition coefficients in the linear combination of the parametric function are determined by linear regression. A specific function is created by substituting the parameters into the parametric function. For the target substance, the partition coefficients between the mobile phase and multiple stationary phase models are calculated by quantum chemical calculations using molecular structure information. Using the specific function, the retention time is calculated from the partition coefficients for the target substance.

The invention discloses a pressurized water reactor radioactive iodine distribution coefficient estimation method and system, and relates to the technical field of pressurized water reactor serious accident analysis. The method comprises the following steps: calculating particle size distribution of liquid drops and distribution of a liquid film in a jet process to obtain a mass transfer area of the liquid drops and the liquid film; calculating the total mass transfer amount of radioactive iodine by taking the mass transfer area as input; solving the concentration of each iodide in the liquid phase according to the total mass transfer amount; and finally, combining the iodide total concentration with the radioactive iodine gas phase concentration to obtain a partition coefficient. The system correspondingly comprises an area module, a quality module, a concentration module and a coefficient module which are connected in sequence to realize the method function. According to the method, the precision problem caused by the fact that an existing program ignores the mass transfer effect of liquid drops and a liquid film is solved, the distribution coefficient can be accurately estimated, and a reliable basis is provided for radioactive consequence evaluation and source item analysis after a pressurized water reactor accident.

The disclosure relates to systems and methods to determine partition coefficients between crude oil and an aqueous phase for oil and gas tracers. The systems and methods include a microfluidic mixing chip to mix the crude oil and aqueous phase, an oil / water separation tube capable of separating the oil and aqueous phases, and a high-performance liquid chromatography (HPLC) system with optical detection to collect tracer concentration data to determine the partition coefficients.

The invention discloses a method for measuring an element distribution coefficient and an isotope fractionation value between a fluid and a melt, and belongs to the field of stable isotope geochemistry, and the method comprises the following steps: preparing an initial fluid and an initial solid phase; performing isotope exchange reaction by using the initial fluid and the initial solid phase; an experimental fluid phase and an experimental melt phase in a reaction product are separated through freezing and deionized water cleaning; and determining the metal element content and stable isotope composition of the experimental fluid phase and the experimental melt phase, and calculating the metal element distribution coefficient and isotope fractionation value between the experimental fluid phase and the experimental melt phase. According to the method, after isotope exchange equilibrium of the rapid quenching cold-sealed autoclave, the fluid phase and the silicate rock phase are frozen and then separated, the fluid phase and the silicate rock phase are precisely separated and recovered through multi-step deionized water cleaning, precise analysis of the metal element content and the isotope composition of the two phases is achieved, and the analysis precision of the metal element content and the isotope composition of the two phases is improved. And the method has positive significance on isotope geochemistry development.

The invention relates to the technical field of geochemical mass migration calculation, in particular to a geological evolution inactive element selection method, which is mainly characterized by comprising the following steps of: establishing a reaction substance-product geological evolution concept box model, determining the concentration of each element, fitting the system evolution degree by utilizing a least square method, and calculating the geological evolution inactive element. Calculating an inactive element partitioning coefficient threshold value to determine candidate elements, calculating partitioning coefficients of all the elements, and selecting the candidate element with the maximum partitioning coefficient as an optimal inactive element; compared with the prior art, the method has the advantages that subjective judgment in an existing method can be effectively overcome, and the problem that inactive elements are selected depending on experience is avoided, so that a more scientific and reliable geological evolution inactive element selection method is provided; the method has a wide application prospect in the geological research fields of structural background discrimination, magmatic rock classification, sediment source area analysis and the like.

The present application relates to the technical field of geochemical quality migration calculation, in particular to a method for calculating the quality migration of geological evolution, and mainly comprises the following characteristics: an initial material-product geological evolution conceptual box model is established, the mass concentration of each element in different subsystems is determined, the system evolution degree epsilon is calculated to measure the degree of system mass change, the element activity ability is measured by calculating the partition coefficient D i , and finally the quality migration is calculated by using a formula to objectively reflect the mass change process of the element; compared with the prior art, the present application does not need to assume inactive elements, avoids subjective bias, can effectively overcome the influence of the closed effect, and provides more reliable calculation results of the element quality migration; the method is widely applicable to the field of geological research, and has significant application value in aspects of structural background discrimination, magmatic rock classification, and sediment source area analysis.

The application provides a prediction method for actual hydrogen bond forming capacity of an organic compound containing intramolecular hydrogen bond and application thereof in prediction of distribution coefficient between two phases, and relates to the technical field of intramolecular hydrogen bond. The actual hydrogen bond forming capacity of the organic compound containing intramolecular hydrogen bond obtained by the prediction method provided in the application can accurately predict various physical and chemical properties such as the distribution coefficient of the compound, without obtaining a large amount of relevant experimental data for the contribution of certain specific groups to the physical and chemical properties and then summarizing, and the method provided in the application has the characteristics of simple operation, simple steps, strong universality, short time consumption, low cost and accurate calculation results of physical and chemical properties such as the distribution coefficient.

The invention provides a selective protective reaction method for small organic molecule compounds, and belongs to the technical field of small organic molecule compounds. A protection group selectivity index prediction method is combined with a multi-level reaction path optimization technology of a river bifurcation network algorithm, and a reaction flux distribution coefficient and a reaction activation energy resistance coefficient are used for guiding optimal protection sequence selection; through thermodynamic and dynamic real-time monitoring of a differential scanning calorimetry and an Arrhenius equation and precise solvent polarity gradient regulation and control based on a partition coefficient and a solvent dielectric constant, the reaction completion degree is dynamically evaluated by adopting double indexes of a conductivity change rate and a pH value offset, and column chromatography separation and purification conditions are optimized; the technical problem that the selective protection reaction precision of the polyfunctional organic small molecule compound is not high is solved.

The invention belongs to the field of rare earth separation, and particularly discloses a separation method of heavy rare earth ions. According to the separation method, a vinyl complexing agent comprising at least one of vinylphosphonic acid, vinylsulfonic acid, vinylacetic acid or 4-vinylbenzyl chloride is adopted to selectively complex heavy rare earth ions in a water phase, so that the partition coefficient among different heavy rare earth ions is obviously improved; and extracting and separating different heavy rare earth ions from the water phase of the complex containing the heavy rare earth ions and the organic phase containing the extracting agent to achieve the purpose of improving the separation efficiency.

The invention relates to the technical field of environmental science engineering, in particular to a polycyclic aromatic hydrocarbon pollution traceability analysis and diffusion simulation method and system.The method comprises the following steps that the photolysis rate is corrected based on aerosol characteristics, initial emission is reduced, a pollution source is analyzed, the particle temperature is calculated, a distribution coefficient is deduced, and pollutant phase states are divided; and establishing a three-dimensional synthetic wind field coupled with the canyon vortex, calculating convection diffusion, and simulating a space migration trajectory. According to the method, the light intensity attenuation rate is calculated and the photolysis rate constant is corrected by analyzing the microstructure characteristics of the aerosol, exponential loss compensation reduction is performed on the monitored concentration in combination with the gas mass transmission time, the initial emission intensity lost due to photochemical reaction is obtained, and a particle surface heat balance equation is constructed to solve the heat balance temperature. The saturated vapor pressure is corrected according to the temperature, a dynamic gas-solid distribution coefficient is calculated, convection diffusion operation is performed in combination with a three-dimensional synthetic flow field, and phase state dynamic evolution distortion and trajectory prediction deviation are avoided.