9238 results about "Chemical physics" patented technology

The disclosure provides systems and methods for droplet processing. For example, a method can include providing a first droplet and a second droplet. In some cases, the first droplet may have a first concentration of a reagent and the second droplet may have a second concentration of the reagent. The second droplet may comprise a bead or a biological particle. The method can also include subjecting the first droplet and the second droplet to conditions sufficient to transfer the reagent from the first droplet to the second droplet, thereby decreasing the first concentration in the first droplet and increasing the second concentration in the second droplet.

The invention provides a single molecule detection device and method based on an electrochemical gating technology in a quantum tunneling region, and relates to a detection technology for regulating molecular energy level alignment and regulating molecular conductance through gate voltage, a functionalized tunneling electrode is prepared at the tip of a nano pipettor and is placed in a solution containing single molecules, and the electrochemical gating technology in the quantum tunneling region is used for detecting the single molecules in the nano pipettor. The gate potential and the bias voltage are dynamically adjusted, tunneling current signals flowing through the single molecule are recorded and analyzed in real time, the structure, the charge state and the energy state of the single molecule can be actively regulated and controlled, and dynamic detection of the single molecule is achieved according to the conductivity change spectrum of the single molecule under different potential conditions. And the single molecule detection precision based on the tunneling electrode is obviously improved.

The invention relates to a Bayesian optimization-based ruthenium, tin and indium doped lithium-rich manganese-based electrocatalyst screening method, electronic equipment and a storage medium, and the method comprises the following steps: generating a uniform ruthenium, tin and indium doped lithium-rich manganese-based material data set based on Dirac distribution, and generating a doped structure through element replacement; calculating hydroxyl adsorption energy and extracting descriptors to construct a data set to train a machine learning model; performing cell expansion operation on the initial electrocatalyst structure, predicting hydroxyl adsorption energy of each adsorption site, and mapping adsorption energy deviation into current density characterization component activity in combination with Boltzmann distribution; selecting an initial component based on the obtained component activity information, and constructing an agent model by utilizing Bayesian optimization; and determining a to-be-sampled component through an expectation improvement strategy, sampling and updating the agent model, and outputting an optimal doping proportion. Compared with the prior art, the method has the advantages that the ruthenium, tin and indium doped lithium-rich manganese-based electrocatalyst with excellent catalytic performance can be efficiently screened out, and the experiment cost is reduced.

The present invention relates to the technical field of molecular interaction analysis, and specifically provides a method for analyzing intermolecular interactions. The method comprises the following steps: using a rare earth material with a ligand molecule modified on its surface as an upconversion material, contacting the upconversion material with a target molecule in a solution system, irradiating the solution system with excitation light that matches the rare earth material, and continuously changing the intensity of the excitation light actually received by the upconversion material as the target molecule continuously binds and dissociates with the ligand molecule of the upconversion material in a dynamic process, thereby changing the intensity of the emitted light. By recording the curve of the emission light intensity changing with time, the molecular interaction kinetic constants, such as the binding rate constant (K on ), dissociation rate constant (K off ) and affinity (K D ), etc., which solves the technical problems of low accuracy of existing BLI technology and high cost of SPR technology. Based on the above principles, the present invention has also developed a series of experimental consumables, kits, sensors and analytical devices for molecular interaction analysis.

The invention discloses a rapid sorting method for retired lithium ion batteries based on an electrochemical impedance spectroscopy and a semi-parameter clustering algorithm, which comprises the following steps of: firstly, performing electrochemical impedance spectroscopy test and relaxation time distribution analysis on the retired lithium ion batteries to obtain electrochemical impedance spectroscopy data and relaxation time distribution peak value data; and then, extracting features from the electrochemical impedance spectroscopy data by using a convolutional auto-encoder, extracting features from relaxation time distribution peak data by using a full-connection neural network, carrying out feature splicing on the two features, and inputting the spliced features into a deep neural network to quickly obtain the estimated capacity of the retired battery. And finally, taking the ohmic internal resistance, the impedance characteristic information and the estimated capacity of the retired lithium ion battery extracted from the electrochemical impedance spectrum data and the relaxation time distribution peak value data as the input of a semi-parameter clustering algorithm, and carrying out rapid sorting on the retired battery. According to the method, the capacity of the decommissioned lithium ion battery can be quickly predicted, outliers of the decommissioned battery are eliminated, and the decommissioned battery is quickly sorted.

The invention provides a method and a system for evaluating the luminescence performance of a near-infrared two-region molecular fluorescent probe, and relates to the technical field of fluorescent probes, the method comprises the following steps: obtaining the initial configuration of the near-infrared two-region molecular fluorescent probe in an aqueous solution, and carrying out molecular dynamics simulation on the initial configuration to obtain a plurality of representative conformations of the probe in the aqueous solution; performing quantum chemical calculation on each representative conformation to obtain first system energy of each representative conformation in a stable state and second system energy and intensity parameters of each representative conformation in a lowest singlet excitation state; generating a comprehensive evaluation factor based on the first system energy, the second system energy and the intensity parameter; and sorting the luminescence properties of the probes based on the comprehensive evaluation factor, and screening out the probe with the optimal performance. According to the method provided by the invention, quantitative evaluation on the luminescence property of the near-infrared two-region molecular fluorescent probe is realized, and technical support is provided for optimal design and clinical application of the probe.

The invention provides a method for selecting a high-concentration VOCs adsorbent at different temperatures and application, and belongs to the technical field of waste gas governing. According to the method, through testing pore structure parameters of a model adsorption material with concentrated pore size distribution, a static adsorption isotherm and a dynamic penetration curve for VOCs at different temperatures, a high-concentration VOCs adsorbent is obtained; a linear relation equation of the critical aperture and the critical pressure is established through linear fitting, then a correlation equation of the critical aperture, the temperature and the partial pressure is established, and the appropriate aperture distribution range and the model selection standard of the high-concentration VOCs adsorbent at different temperatures are determined by combining dynamic adsorption results. According to the method, the ternary matching relation equation of the VOCs partial pressure, the temperature and the critical aperture is constructed, accurate type selection of the high-concentration VOCs adsorbent at different temperatures is achieved, the pore volume utilization rate and the adsorption capacity can be improved, meanwhile, desorption energy consumption and the VOCs pyrolysis risk are reduced, and a theoretical basis is provided for adsorbent type selection and technical optimization.

The invention relates to a preparation method of a solar cell piece and the solar cell piece, and the preparation method of the solar cell piece comprises the following steps: preparing a tunneling oxide layer on the surface of an n-type crystalline silicon substrate, depositing polycrystalline silicon on the surface of the tunneling oxide layer under a first condition, and forming a first polycrystalline silicon layer, polycrystalline silicon is deposited on the surface of the first polycrystalline silicon layer under a second condition to form a second polycrystalline silicon layer, the temperature T1 of the first condition is larger than the temperature T2 of the second condition, the crystallization rate in the first polycrystalline silicon layer is smaller than the crystallization rate in the second polycrystalline silicon layer, annealing treatment and boron diffusion are carried out on the first polycrystalline silicon layer and the second polycrystalline silicon layer under the same condition, and the polycrystalline silicon layer is formed. The first polycrystalline silicon layer is converted into a first doped polycrystalline silicon layer, the second polycrystalline silicon layer is converted into a second doped polycrystalline silicon layer, the ratio F of the concentration of the first doped polycrystalline silicon layer to the concentration of the second doped polycrystalline silicon layer is larger than or equal to 0.01 and smaller than or equal to 0.1, the boron doping concentration in the first doped polycrystalline silicon layer in direct contact with the tunneling oxide layer is reduced, and the passivation level is improved.

A sequence of polymer units in a polymer (3), eg. DNA, is estimated from at least one series of measurements related to the polymer, eg. ion current as a function of translocation through a nanopore (1), wherein the value of each measurement is dependent on a k-mer being a group of k polymer units (4). A probabilistic model, especially a hidden Markov model (HMM), is provided, comprising, for a set of possible k-mers: transition weightings representing the chances of transitions from origin k-mers to destination k-mers; and emission weightings in respect of each k-mer that represent the chances of observing given values of measurements for that k-mer. The series of measurements is analysed using an analytical technique, eg. Viterbi decoding, that refers to the model and estimates at least one estimated sequence of polymer units in the polymer based on the likelihood predicted by the model of the series of measurements being produced by sequences of polymer units. In a further embodiment, different voltages are applied across the nanopore during translocation in order to improve the resolution of polymer units.

The invention provides a leakage point pressure difference response high-strength blocking agent based on iron ion dynamic cross-linked latex and a preparation method thereof, and the raw materials comprise the following components in parts: 60-120 parts of latex, 60-120 parts of deionized water, 5-15 parts of an activator, 5-10 parts of a defoamer, 100 parts of a terminator, 100 parts of a stabilizer, 10 parts of a 20% ferric chloride solution, and the balance of water. Rubber particles are dynamically crosslinked through ferric ions, and the plugging strength is remarkably improved. Compared with a traditional differential pressure plugging agent, the plugging strength for small holes with the diameter of 0.5 mm reaches 35.67 MPa and is improved by about 238%, and the plugging strength for large holes with the diameter of 1 mm reaches 9.68 MPa and is improved by about 428%. And the plugging device is suitable for plugging conditions with higher leakage point pressure difference. In addition, the plugging agent can realize rapid and high-strength plugging of an underground pipe column, and provides a more efficient and more reliable solution for well site construction.

The invention relates to a non-linear seepage experiment method for gas breaking through a cover layer based on dark field imaging. The method comprises the following steps: placing a microfluidic rock chip on an objective table of a dark field scattering microscope; the injection end of the microfluidic rock chip is connected with a fluid injection module, and the outlet end of the microfluidic rock chip is connected with a downstream outflow pipeline; injecting the formation water solution into the micro-fluidic rock chip until the micro-fluidic rock chip is filled with the formation water solution; opening a gas injection system, and adjusting the dark field scattering microscope until a clear image of a micro-fluidic rock chip pore structure and carbon dioxide displacement formation water is obtained; injecting carbon dioxide with different pressures into the micro-fluidic rock chip, and observing nonlinear seepage migration images of carbon dioxide and formation water in the micro-fluidic rock chip; when it is observed that carbon dioxide migrates to the outlet end of the rock chip, the breakthrough moment is obtained, and the upstream and downstream pressure difference value of the microfluidic rock chip is the breakthrough pressure. According to the method, the nonlinear seepage of the carbon dioxide displacement formation water in the nanopores can be accurately observed, and the breakthrough pressure can be determined.

The invention discloses a composite separation membrane for enriching < 6 > Li isotope and application. The composite separation membrane comprises a functional membrane and at least one supporting membrane; the functional film comprises a plurality of pore channels penetrating through the first surface and the second surface of the functional film, and the pore channel diameter of each pore channel is 0.4-0.7 nm; a lithium ion trapping functional group or a macrocyclic compound and a derivative thereof are modified at an inlet of the first surface of the pore channel. The strength of the lithium isotope separation effect depends on the diameter of a pore channel of the composite separation membrane and functional groups modified at an inlet, does not change along with the migration time and the lithium ion migration proportion, and has long-term continuous stability.

The invention is suitable for the technical field of solid oxide fuel cells, and provides a gradient solid oxide fuel cell design method and device, and the method comprises the steps: employing a discrete element method DEM and dynamics Monte Carlo KMC combined electrode microstructure evolution numerical simulation method, simulating a microstructure evolution process in a sintering preparation process of the functional gradient electrode to generate a microstructure with a gradient structure; based on the microstructure, utilizing a preset micro-scale multi-field coupling model to evaluate the electrochemical performance and the mechanical performance of the functionally gradient electrode to obtain an evaluation result; inputting the evaluation result into a machine learning prediction model, and outputting electrochemical performance and mechanical performance under a preset gradient design parameter combination; and according to the electrochemical performance and the mechanical performance, a multi-objective optimization algorithm is adopted to optimize the gradient design parameter combination, and a target gradient design parameter combination is determined. And the gradient solid oxide fuel cell can be designed efficiently and accurately.

Electrochemical cell and battery management systems are generally provided. The systems can comprise an electrochemical cell and a controller. In some cases, the controller can be used to control various aspects of the charge and / or discharge of the electrochemical cell. In some cases, the system can comprise one or more strings of cells.

The invention discloses a lithium battery solid electrolyte interface film forming quality evaluation method. The method comprises the following steps: in a lithium battery formation stage or a circulation process, applying an alternating current disturbance signal with an amplitude of 1-20mV, and collecting full-band electrochemical impedance spectroscopy data in real time; a relaxation time distribution method is adopted to decouple the electrochemical impedance spectrum of the intermediate frequency region; constructing an equivalent circuit model containing SEI film characteristics, and fitting the decoupled electrochemical impedance spectrum curve by the equivalent circuit model; the compactness index of the SEI film is calculated according to the SEI film resistance and the film capacitance, and whether the compactness of the SEI film reaches the standard or not is judged according to the compactness index; and calculating a lithium ion diffusion coefficient by combining the charge transfer resistance and the Warburg diffusion impedance, and evaluating the SEI membrane ion transmission efficiency. According to the invention, non-destructive monitoring is supported, quantitative evaluation of SEI membrane compactness, ionic conductivity and short circuit faults in the module can be realized, and the cycle life and safety of the lithium battery are improved.

The invention discloses an Mg-Ni-Nd hydrogen storage alloy with poison resistance and regeneration performance, the Mg-Ni-Nd hydrogen storage alloy comprises Nd4Mg80Ni8, Mg and Mg2Ni phases at the same time, and after hydrogen absorption and desorption activation, the Mg-Ni-Nd hydrogen storage alloy is decomposed into Mg, Mg2Ni and NdH2.61 phases in situ; the content of Mg is 85-90%, the content of Ni is 6-10%, and the content of Nd is 2-5%. The invention discloses a simulated poisoning treatment and poisoning regeneration method of an Mg-Ni-Nd hydrogen storage alloy. The poisoning atmosphere is mixed gas of CO2 and H2; the regeneration atmosphere is pure H2 atmosphere. When the alloy is used as a hydrogen storage alloy, the maximum hydrogen absorption amount reaches 5.40 wt.%. When the alloy is used as an anti-poisoning hydrogen storage alloy, the cycle index is larger than 300 times, the maximum hydrogen absorption amount is 5.10 wt%, and the CO2 concentration in the poisoning atmosphere condition and the CO2 concentration in the air are the same order of magnitude. When the alloy is used as a renewable hydrogen storage alloy, the maximum hydrogen absorption amount is 5.29 wt.%, and the hydrogen absorption amount is recovered to 97.96% of the initial hydrogen absorption amount.

The invention relates to the field of polymerization reactions. A synthetic latex polymerization reaction temperature optimization control method comprises the steps that temperature detection data of a reaction kettle in synthetic latex polymerization reaction are obtained, and the temperature detection data comprise polymerization reaction area real-time distribution temperature, reaction kettle temperature distribution data and heat transfer medium flow data; obtaining a thermal stress index value according to the real-time distribution temperature of the polymerization reaction zone, and generating a reaction zone parameter compensation amount according to the thermal stress index value; and obtaining the uniformity index of the temperature field of the reaction kettle according to the temperature distribution data of the reaction kettle. Through real-time acquisition and coupling analysis of multi-source data such as temperature deviation of a polymerization reaction zone, uniformity of a temperature field in a kettle, flow fluctuation of a heat transfer medium and the like, a multi-dimensional coupling matrix of thermal stress, uniformity and flow fluctuation is constructed, and the limitation of traditional single-parameter control is broken through; and comprehensive evaluation of the reaction heat state, the stirring effect and the heat exchange stability is realized.

The sodium ion battery comprises a positive electrode and a negative electrode, an active material of the positive electrode comprises a polyanionic sodium storage material, an active material of the negative electrode is hard carbon, the ratio of the capacity of a slope region of the negative electrode to the capacity of the positive electrode is 1.1-1.2, and the working voltage of the negative electrode is 0.1-1.0 V. The NP ratio is limited, the working voltage of the negative electrode is limited in a slope region, sodium ions are mainly adsorbed on the surface, and sodium metallization in micropores is avoided; na < 3 > Ti < 2 > (PO4) < 3 > is added into a positive active material, a sodium source is provided for formation of an SEI film by utilizing a reversible decomposition reaction of Na < 3 > Ti < 2 > (PO4) < 3 > at 2.1 V or above, and a sodium pre-treatment process is not needed; the positive electrode and the negative electrode adopt gradient porosity design, so that the dynamic bottleneck of a high-load electrode is effectively solved.

The invention discloses an air pressure control method for microwave plasma chemical vapor deposition diamond, and particularly relates to the technical field of microwave plasma chemical vapor deposition, and the method comprises the steps of S1, spectrum real-time monitoring, S2, machine learning prediction, S3, multi-stage air pressure regulation and control, S4, multi-parameter cooperative control, and S5, air pressure closed-loop control. According to the method, high-precision prediction of the optimal air pressure value is achieved through combination of spectrum real-time monitoring and a machine learning model, the diamond deposition quality is effectively improved by means of a multi-stage air pressure regulation and control and multi-parameter cooperative control strategy, the surface flatness and crystallinity are remarkably improved, meanwhile, precise air pressure closed-loop control and efficient gas flow are coordinated, and the precision of the diamond deposition is improved. In addition, all the modules of the system are in close fit, the stability of the deposition environment is guaranteed, the process fluctuation is reduced, the stability and reliability of the whole deposition process are enhanced, and powerful guarantee is provided for high-quality and high-efficiency production of diamonds.

The invention relates to the technical field of carbon dioxide sequestration and shale gas development, and particularly discloses a shale micro-nano pore multiphase multicomponent competitive adsorption data determination method and device, and the method comprises the steps: obtaining a shale core sample of a target area, and determining the type and relative content change characteristics of surface functional groups of the shale core sample; key structures and force field parameters of shale clay minerals in a target block are collected, and a shale clay mineral molecular model is established; establishing a plurality of fluid molecular models; establishing slit models, and establishing a multiphase fluid system model between the slit models to obtain a stable configuration; applying an external electric field to the stable configuration, and performing molecular dynamics calculation to obtain molecular trajectory coordinates and dynamics information of the multi-phase multi-component fluid; and calculating competitive adsorption data of the shale micro-nano pore multi-phase multi-component fluid under the action of the electric field. According to the scheme, the occurrence state and the competitive adsorption behavior of the shale micro-nano pore multi-phase multi-component fluid under the action of the electric field can be disclosed from the molecular scale.

The disclosure provides systems and methods for droplet processing. For example, a method can include providing a first droplet and a second droplet. In some cases, the first droplet may have a first concentration of a reagent and the second droplet may have a second concentration of the reagent. The second droplet may comprise a bead or a biological particle. The method can also include subjecting the first droplet and the second droplet to conditions sufficient to transfer the reagent from the first droplet to the second droplet, thereby decreasing the first concentration in the first droplet and increasing the second concentration in the second droplet.

The invention discloses a P2-phase sodium ion positive electrode material with a superlattice ordered structure and a preparation method of the P2-phase sodium ion positive electrode material. The chemical formula of the P2-phase sodium ion positive electrode material is Na < x > M < 1-a-b > A B O < 2 >, wherein M is a transition metal element Mn or / and Ni; a doping sites are transition metal vacancies, and / or doped metal elements Mg and / or doped metal elements Li; the doping site of B is doped with a transition metal element Fe or doped with a transition metal element Cu or doped with a transition metal element Zn; 0.8 < = x < = 0.9, 0.25 < = a, 0.04 < = b < = 0.09. According to the P2 type material with the superlattice ordered structure, the layered structure stability and the sodium ion transmission efficiency of the material can be remarkably improved, so that the problems of poor structure stability and low ion diffusion rate of a traditional sodium ion positive electrode material are effectively solved; the P2 type material with the superlattice ordered structure can be suitable for preparing a sodium ion battery system with high energy density.

The invention discloses a mixed ion conductor layer for a lithium metal negative electrode, a preparation method of the mixed ion conductor layer and an all-solid-state battery, and belongs to the technical field of sulfide all-solid-state batteries. The preparation method comprises the following steps: synthesizing a sulfide electrolyte 70 (0.75 Li2S-0.25 P2S5)-30LiI through a liquid phase, introducing graphene oxide and a lithium salt precursor 2, 5-dihydroxy-1, 4-benzene diphosphate in the electrolyte preparation process, and carrying out heat treatment and pressing to obtain a mixed ion conductor layer; the graphene oxide can isolate the sulfide electrolyte layer from the lithium metal negative electrode, interface reaction is avoided, and a special porous and interlayer structure provides a transverse growth space for lithium metal deposition. And meanwhile, the lithium diphosphate-based MOF among the graphene layers ensures the rapid movement of lithium ions, enhances the bulk diffusion of lithium at the negative electrode end, reduces the local current density, plays a role in dredging the distribution of the lithium ions, and remarkably prolongs the cycle life of the sulfide all-solid-state battery.

In one aspect, non-invasive methods are described in which combinations of certain battery parameter values are used to identify whether metal plating (e.g., lithium plating) has occurred during charging of a battery. In response to the detection of metal plating and / or conditions associated with metal plating, one or more characteristics of a charge process may be adjusted or adapted to maintain battery parameter values within a specified range. In some cases, after detection of metal plating, a battery charge process may be adjusted or adapted to remove metal plating from a battery's anode by a discharge pulse.

The invention belongs to the technical field of echelon recycling of retired lead-acid storage batteries, and particularly relates to a lead-acid storage battery capacity consistency screening method based on electrochemical impedance spectroscopy characteristic parameters. The method comprises the following steps: by taking 104 power grid decommissioned GFM series valve-regulated sealed lead-acid storage batteries as objects, firstly, measuring an electrochemical impedance spectrum in a range of 0.01 Hz-1 kHz by utilizing a Coster CS2350H electrochemical workstation, acquiring data by injecting a tiny voltage signal, and calculating impedance through Fourier transform; and then the actual residual capacity is measured through a specific charging and discharging process by using charging and discharging testing equipment. According to a measured impedance spectrum curve, after effectiveness is detected through KK transformation, part of frequency band data is removed, LR (CR) (QR) is selected to establish an equivalent circuit model, impedance spectrum fitting is carried out to determine capacity consistency screening characteristic parameters, finally 24 single batteries with good capacity consistency are screened out from 104 batteries to be recombined and reused, the difference between the maximum capacity and the minimum capacity of the selected batteries is only 48Ah, and the maximum capacity and the minimum capacity of the selected batteries are only 48Ah. And an effective way is provided for improving the screening efficiency and resource reutilization of the retired lead-acid storage battery.

The invention discloses a device and a method for promoting methanation of carbon dioxide through temperature oscillation induced by laser scanning. The device comprises a reactor, a laser and a galvanometer, a transparent cover plate is arranged at the top of the reactor, an air outlet is formed in the side surface, and an objective table is arranged in the reactor; a catalyst layer is arranged above the objective table; the catalyst layer is provided with a longitudinally-penetrating gas leading-in hole, a gas flow channel is arranged in the objective table, one end of the gas flow channel is communicated with the gas leading-in hole, and the other end of the gas flow channel is communicated with the gas inlet. Introducing mixed gas containing hydrogen and carbon dioxide into a gas inlet of the reactor, changing the irradiation position of a laser beam emitted by a laser through a galvanometer, and enabling the laser beam to periodically scan and irradiate the catalyst layer to obtain methane. The surface temperature distribution of the catalyst is dynamically regulated and controlled through laser scanning, so that the temperature of a catalytic active site is continuously switched between a high temperature and a low temperature, the thermodynamic limitation of a carbon dioxide methanation reaction can be effectively reduced, and an efficient and stable carbon dioxide methanation process is realized.

The invention discloses an asphaltene molecule nano-scale characteristic analysis method based on quantum chemistry calculation, which comprises the following steps: acquiring composition information of asphaltene components, and constructing a representative asphaltene molecule three-dimensional model containing a fused aromatic ring skeleton and an alkyl side chain; performing geometric configuration optimization on the representative asphaltene molecule three-dimensional model by adopting a quantum chemistry density functional theory method to obtain a stable configuration of the asphaltene molecule; determining key nano parameters of the asphaltene molecules according to the stable configuration of the asphaltene molecules; and associating the key nano-scale parameters of the asphaltene molecules with the macro-performance of the asphalt material, and establishing an asphalt performance association model. According to the method, the key parameters capable of representing the asphaltene microstructure and property are obtained, so that the understanding of the relationship between the asphaltene composition and the performance of the asphalt material is deepened, the performance of the asphalt material is evaluated from the molecular scale, and a new thought is provided for performance prediction and modification of the asphalt material.

The invention discloses a method for predicting the catalytic activity of a bimetallic supported catalyst in a CO2RR reaction, and belongs to the technical field of computational material science and catalytic materials. The method comprises the following steps: constructing a spatial configuration of TMCu / W2CO2 with double metal atoms (TMCu) loaded on the surface of W2CO2; a relaxation configuration with the distance between TM atoms and Cu atoms smaller than 3.0 is screened out; calculating the adsorption energy Eads of adsorbing CO2 at different sites, and screening out a catalyst model with strong adsorption capacity on reactants; the optimal path in the reaction process is determined, the limiting potential UL of the surface of the catalyst is calculated based on the maximum value of the Gibbs free energy change delta G in the optimal path, and the UL is used for predicting the activity of different TMCu / W2CO2 surface electrocatalysis CO2RR. According to the method, screening standards taking the distance between double metal atoms, the binding energy of double metals, the adsorption energy of CO2 and the limited potential as the core are established, a low-efficiency system is rapidly eliminated, the experiment trial and error cost is reduced, and the development efficiency of the catalyst is improved.

The invention belongs to the technical field of detection, relates to a free radical detection method, particularly provides a water free radical cation detection method, and aims to realize water free radical cation detection which is efficient, rapid, free of sample pretreatment and convenient to analyze. According to the invention, an LTQ-XL linear ion trap mass spectrometer is used as a detection tool, and a dielectric barrier corona discharge method is adopted to provide a water free radical cation detection method. The method comprises the following steps of: filling argon (Ar) between two discharge electrodes as a working gas, applying a certain voltage to two electrodes of a dielectric barrier discharge ionization source (DBDI), detecting water free radical cations to obtain a corresponding mass spectrum to represent the water free radical cations, and optimizing a target signal to obtain corresponding mass spectrum data. The method can be used for efficiently and quickly detecting the water free radical cations without sample pretreatment and the like, is convenient to analyze and apply, and has remarkable innovativeness and wide application prospects.

The invention relates to the technical field of quantum computing and molecular electronic devices, in particular to a probabilistic bit device based on polyfluoroaryl methyl free radicals and a preparation method of the probabilistic bit device. According to the probabilistic bit device, the coupling efficiency of molecules and electrodes is improved by virtue of the characteristic that the paramagnetic unpaired electron spin state of tri (polyfluoroaryl) methyl free radical molecules can be used as a random expansion physical entropy source and high electronegativity and stability formed by modification of a plurality of strong electron-withdrawing fluorine atoms in the molecules. During the operation period of the device, the spin fluctuation can efficiently regulate and control tunneling current passing through molecules, promote random conversion between output high and low current states, show excellent random binary fluctuation characteristics, and simultaneously have high sensitivity and long coherence time. Compared with the prior art, the device has remarkable advantages in the aspects of device stability, energy efficiency ratio and external field controllability. The preparation method is simple and convenient to operate, mild in reaction condition and beneficial to large-scale production.