56 results about "Potential energy surface" patented technology

The invention discloses an elastic rubber band energy accumulator type loader movable arm potential energy recovery and regeneration device, and aims at providing a loader movable arm potential energy recovery and regeneration device which is high in energy conversion ratio, large in energy density, light in weight and simple in structure. The elastic rubber band energy accumulator type loader movable arm potential energy recovery and regeneration device comprises a front axle frame, a movable arm, a steel wire rope, a fixed pulley, an elastic rubber band energy accumulator and a hydraulic electromagnetic reversing valve. The elastic rubber band energy accumulator type loader movable arm potential energy recovery and regeneration device can realize recovery of gravitational potential energy of a working device and convert the gravitational potential energy into elastic potential energy to be stored in the elastic rubber band energy accumulator when the movable arm of a loader descends, and can convert the elastic potential energy stored by the elastic rubber band energy accumulator into gravitational potential energy of the movable arm when the movable arm of the loader lifts, so that recovery, regeneration and utilization of the potential energy of the movable arm of the loader and energy conservation and emission reduction are realized.

The instant invention presents combustion of hydrogen with oxygen producing environmentally friendly combustion products, wherein management of energy and of combustion is improved. The instant invention presents improved thermodynamics, thereby improving combustion power and efficiency. The instant invention utilizes steam from combustion to: 1) maintain power output of combustion, 2) provide method(s) of energy transfer, 3) provide method(s) of energy recycle, 4) provide power, and 5) cool the combustion chamber. Steam is used as a potential energy source, both from kinetic and available heat energy, as well as conversion to H2 and O2.

The invention relates to an electrical energy generator system (20) for an aircraft (10), the system comprising a streamlined fairing (21) containing at least one turbine (22) housed in the front portion (21a) of the fairing (21), and an electrical energy generator (23) connected to said turbine. The front portion (21a) of the fairing (21) is fitted with air admission means (26) that are movable between an open position in which the turbine (22) is exposed to the stream of air outside the fairing (21) and a closed position in which the turbine (22) is masked inside the fairing (21). The invention serves to reduce the aerodynamic drag usually caused by turbulence present at a wing tip for a conventional wing having sharp edges during stages of takeoff, climbing, and cruising; and during stages of descent it makes it possible to recover the kinetic and potential energy that has been accumulated by the aircraft during its stages of climbing and cruising.

The invention belongs to the technical field of chemical and molecular structure information, and provides a complex system reaction access calculating system and an implementing method thereof. The calculating system comprises a molecular simulation and quantum chemistry calculating module, a molecular conformation searching module and a refined calculation and application module. A molecular structure simplified pattern reaction system is constructed, a characteristic reaction path is analyzed, and relevant key structures comprising ground states and transient states of reactions of a target reaction system are searched for. Based on a low-dimensional characteristic potential energy surface in a pattern system, a reaction network access is set up, and reaction coordinates of local minimum points and saddle points of a potential energy surface in a network are recorded; based on information of the reaction coordinates, molecule grafting restoring the pattern system (simple) to the target system (complex) is achieved. Through the molecular conformation searching technology, under the condition of characteristic coordinate restraint, a conformation set of reaction objects of the target system is searched for, and molecules in the conformation set are structurally optimized; effective ground state and transient state molecular structures of the reaction objects are collected according to the reaction characteristics of the characteristic coordinates on the reaction path.

Methods of planning and executing the synthesis of metastable materials are provided. Topologically assembled precursors having potential energy surfaces in which the volumes of potential wells of certain local minima are increased are created in silico. The precursor molecules are used to synthesize, e.g. two-dimensional metastable carbon materials such as penta-graphene comprised entirely of pentagons, O-graphene comprised of five- and eight-membered rings, and R-graphene comprised of four-, six- and eight-membered rings.

The invention discloses a winching potential energy real-time recycling system and a control method thereof. The winching potential energy real-time recycling system comprises a main pump, an auxiliary pump, a reversing main valve, a potential energy recovery reversing valve and a balancing valve set. The main pump is connected to an oil inlet passage and an oil outlet passage of a winch motor through the reversing main valve, and the balancing valve set is arranged between the oil inlet passage and the oil outlet passage of the winch motor. An oil return passage is guided out of a balancing valve outlet of the balancing valve set, and the oil return passage is connected with an oil return opening of the reversing main valve and a pressure oil opening of the auxiliary pump through the potential energy recovery reversing valve. A secondary element pump / motor in coaxial transmission with the main pump is adopted by the auxiliary pump. According to the winching potential energy real-timerecycling system and the control method thereof, the potential energy of load devolution is recycled in real time at the winch stable devolution stage, so that an engine for driving the main pump works in the state of zero power or low-power output; real-time recycling of the winching potential energy is achieved, and an excellent energy saving effect is achieved; and the winching potential energyreal-time recycling system is especially suitable for an engineering machine hydraulic system for driving multiple pumps through a single engine, and the cost of the hydraulic system does not need tobe increased too much.

The invention belongs to the technical fields of computational chemistry and physics and particularly relates to a complicated function minimal value searching method based on a constrained regular pattern. In the complicated function minimal value searching method, an atomic coordinate corresponding to an energy minimal value is solved by virtue of the input atomic coordinate, a known potential energy surface energy function and a first-order derivative of the energy function corresponding to the coordinate. The method comprises the steps: starting from a coordinate system corresponding to one minimal value, carrying out optional generating and analyzing to obtain one constrained regular pattern, realizing a purpose of surpassing an energy maximal value of the potential energy surface by continuously adding bias potential functions and repeating optimizing of the energy minimal value, and finally obtaining the coordinate system corresponding to a new minimal value. The complicated function minimal value searching method based on the constrained regular pattern has the effect that the overall minimal values can be quickly searched, is suitable for complicated function systems, and meanwhile has a function of searching an optimal reaction channel. The complicated function minimal value searching method based on the constrained regular pattern can be used for traversing the potential energy surfaces of complicated molecules and periodic crystal systems.

In a sensor chip according to the existing art, contaminants in the medium flowing past the sensor chip result in deposits in the sensor region. A sensor chip (1) according to the present invention has, at least upstream from the sensor region (17), at least one potential surface (44, 47, 50, 53) that, by electrical interaction with the contaminants in the flowing medium, prevents precipitation in the sensor region (17).

The invention relates to a vehicle device, in particular to a potential energy recovery system for vehicles. The potential energy recovery system comprises the structure that an engine is connected with a transmission through a coupler and a motor; electromagnetic brakes are mounted on an engine output shaft and a motor output shaft, which are arranged on two sides of the coupler; a microcomputer control system controls the electromagnetic brakes through a signal wire; the motor is respectively connected with a power inverter and a motor control unit; the power inverter is connected with the motor control unit; a storage battery is connected with the power inverter; an energy management system is connected with the storage battery; the electromagnetic brakes, the motor control unit, the energy management system and the microcomputer control system are connected; and an accelerator pedal and a brake pedal are respectively connected with the microcomputer control system through sensors. Through the potential energy recovery system for vehicles, the conversion from the kinetic energy of the engine to the electric energy when the engine is in the idle station, the recovery of the braking energy of the vehicles as well as the conversion from the braking energy to the electric energy to be stored in the storage battery are realized, the motor and the engine are connected in parallel through the coupler, and the dual drive can be achieved.

The invention provides an efficient and relatively-high-precision quantum molecular dynamics model for initiation of an energetic material under the shock wave guide condition.The model adopts a direct dynamics simulation method, that is, a potential energy surface is not pre-constructed, energy of a system and force acting on nucleuses are calculated once being used.Acting force among atoms and electronic structure information are calculated by adopting a charge self-consistent density functional based tight-binding method (DFTB), and shock waves are described by selecting a multiscale approximation method.A stimulation result outputs the movement rule and physical state information such as the temperature, the size and the pressure of the atoms.According to the method, an early theoretical prediction and a scientific basis can be supplied to improvement of the energetic material and screen, design, optimization and the like of a novel energetic material.

The invention discloses a kinetic and potential energy combined wave power generating device. The kinetic and potential energy combined wave power generating device comprises a body, a rolling bearing rotatably arranged in the body, a spindle axially and movably inserted in the rolling bearing, an impeller connected to the outer end of the spindle and used for driving the spindle to rotate under the impact of waves, a magnetic drive mechanism used for driving the rolling bearing to rotate synchronously under rotation of the spindle, a potential energy generating mechanism used for generating by the aid of the relative axial position between the spindle driven by variation of water level and the rolling bearing and a kinetic energy generating mechanism used for generating by the aid of rotating movement of the rolling bearing. By the arrangement, the kinetic energy of the waves can be converted into electric energy through the kinetic energy generating mechanism, the potential energy generated from variation of water level of the sea surface can be converted in to the electric energy through the potential energy generating mechanism, utilization styles of the energy contained in the waves are expanded, utilization rate of the wave energy is increased, negative brought by the variation of the water level of the waves is eliminated, and meanwhile, generating efficiency and economical efficiency are improved.

The invention discloses a method and system for detecting a gas decomposition product in a circuit breaker under a discharge working condition; and the method comprises the following steps: 1), optimizing gas molecules based on a density functional theory method, and constructing cation and anion structures of the gas molecules; 2), performing flexible potential energy surface scanning calculationon the gas molecules to determine the bond energy of each chemical bond in the particles so as to determine the dissociation path of the molecules and ions; 3), repeating the step 1); 4), analyzing the compounding process between free radicals after dissociation and between free radicals and molecules, and analyzing the compounding process between ions after ionization and between ions and molecules; 5), calculating the energy of neutral molecules, positive ions and negative ions by utilizing a Schrodinger's equation, calculating the affinity and ionization energy of gas molecules and products thereof, and evaluating the ionization or adsorption difficulty degree of the gas molecules; and 6), establishing an experimental platform for detecting the partial discharge decomposition product,and detecting the decomposition product of the insulating gas under the discharge working condition.

A high efficiency energy production apparatus using potential energy includes a weight body, a circulation chamber allowing the weight body to be moved upwards by buoyancy of liquid, a buoyant chamber extending from an upper surface of the circulation chamber in a vertical direction and accommodating liquid therein, a falling chamber disposed at one side of the buoyant chamber and extending in the vertical direction such that the weight body raised through the buoyant chamber falls freely, a horizontal movement unit moving the weight body from the buoyant chamber to the falling chamber, a power conversion unit converting potential energy of the falling weight body into kinetic energy, a generator generating electricity by receiving the kinetic energy from the power conversion unit, and a control box supplying power for operation of the respective components and controlling the operation.

The invention discloses a method for accurately calculating absolute free energy of gas molecules. The method comprises the following steps: S1, reducing an energy barrier of a flexible dihedral anglepotential energy surface in the gas molecules; and S2, calculating the absolute free energy of the gas molecules. According to the invention, automatic identification and potential energy surface scanning of a flexible dihedral angle in a molecule are realized, fitting of a dihedral angle potential energy surface is realized, dihedral angle parameters are automatically modified to reduce the potential energy surface to a specific value, a new WHAM program is realized, actual free energy can be obtained from potential energy reweight of biased and unbiased, and a set of feasible calculation process is designed. Gentle change of potential energy is realized when various types of energy are gradually removed from gas molecules; and all the processes are connected together, and automatic calculation of the absolute free energy of the gas molecules is achieved.

The invention belongs to the field of vehicular power generation equipment, and relates to a potential energy power generation device for vehicular transmission shafts, wherein the device can be applied to automobiles, electric vehicles, hybrid vehicles, hydrogen-powered vehicles and some wheeled military vehicles. The potential energy power generation device mainly comprises a transmission shaft rotor, a telescopic movable stator and a stator clutch, and by the aid of a control system on a vehicle, a clutch shaft lever is capable of telescoping in a clutch cylinder block to drive the telescopic movable stator and the transmission shaft rotor to be separated and combined. When the telescopic movable stator and the transmission shaft rotor are separated, the speed and bearing capacity of the vehicle are unaffected by the potential energy power generation device; and when the telescopic movable stator and the transmission shaft rotor are combined, a power generation device which uses potential energy and latent energy of the vehicle to generate electric energy can be formed to generate power for vehicular electrical appliances and for driving the vehicle to move. The potential energy power generation device has the advantages of fuel saving, energy conservation, emission reduction, environment friendliness and enormous social, economic and environment protection benefits.

The invention discloses a potential energy surface scanning method and system for molecular conformation space analysis. The method comprises the steps that whether molecules have adjacent dihedral angles or not is judged; if an adjacent dihedral angle exists, whether the adjacent dihedral angles are coupled or not is judged through QM calculation, if not, one-dimensional potential energy scanningis conducted, and if coupling is judged, MM coupling judgment is conducted; if MM calculation judges that the adjacent dihedral angles are not coupled, one-dimensional potential energy surface scanning is carried out; if MM calculation judges that the adjacent dihedral angles are coupled, a step of calculating the coverage of the extreme point combination obtained by scanning the one-dimensionalpotential energy surfaces of the two dihedral angles on the extreme points on the two-dimensional potential energy surfaces according to the scanning result of the MM is performed; if the coverage degree is good, one-dimensional potential energy surface scanning is carried out; according to the scanning method and system, different conformation scanning methods are adopted for different moleculesaccording to conditions, the flexibility is high, the calculation efficiency can be considered, the accuracy can be guaranteed, important conformations in a molecular conformation space can be reserved to the maximum extent, and the scanning result can reflect the conformation space of the molecules more accurately.

The present invention discloses a potential energy cluster algorithm for automatically determining a cluster center. The objective of the invention is mainly to solve the two defects that the potential-based hierarchical agglomerative clustering (PHA) needs to artificially arrange the number and the distribution mechanism only depends on the distance so as to weaken the potential energy influence. The method comprises: obtaining the potential energy of each data point, arranging the potential energy of each data point from big to small, finding out the distance from father nodes of each data point to the father nodes, calculating the [Gamma]i value of each node, employing the K-means algorithm to perform clustering (K is 2) in the one-dimensional space according to the [Gamma]i value of each node, and selecting one class with few data points as a clustering center set. After the clustering center is determined, each cluster center represents one class, and the residual data points are included into the cluster where the samples with having the smaller potential energy and having the nearest distance are located. The potential energy cluster algorithm for automatically determining the cluster center automatically determines the number of the clusters and has high accuracy and higher practicality.

The invention pertains to the field of organic molecular crystal structure prediction, and particularly related to a double-layer neural network algorithm for high-precision energy calculation of organic molecular crystal structure, including the first round of conventional crystal structure prediction; extract all molecular conformations from existing crystals and calculate their energies; extract all molecular dimers within the Van der Waals radius of the central unit cell and calculate the intermolecular interaction energies; perform molecular conformation analysis to build a convolutional neural network of single-molecule conformational energies; build a molecular dimer energy-corrected convolutional neural network; calculate the total crystal energies. The invention improves the accuracy of energy calculation in the process of predicting the crystal structure of drug molecules while maintaining the calculation speed; fast and accurate energy calculation will guide the CSP process to quickly find a truly stable crystal form on the correct potential energy surface.

The invention provides a molecular force field quality control system and a control method thereof, wherein the system comprises a data obtaining module, an energy analysis module, a structure analysis module and a data statistics module; the data obtaining module reads quantum mechanics optimization data for benchmarking and molecular mechanics optimization data of a to-be-measured force field, and arranges the data into a data table containing a specified column and a molecular coordinate file; the energy analysis module is used for calculating evaluation indexes related to molecular conformational energy and potential energy surfaces of an index set, calculating an energy analysis index according to two test method parameters, and generating an original data table; the structure analysis module is used for calculating evaluation indexes related to a molecular structure of the index set, calculating a structure analysis index, and generating an original data table; and the data statistics module is used for calculating statistical indexes, printing statistical data and drawing a statistical chart. Force field parameter items are brought into the quality control process, a force field developer can accurately identify the parameter items with poor performance in the test set, and parameter optimization is carried out in a targeted mode.

The invention discloses a generator set capable of turning force down potential energy to electric energy and to consummated energy and remained energy. The generator set capable of turning the force down potential energy to the electric energy and to the consummated energy and the remained energy comprises a microcomputer controller, liquid, a bearing box, a box chain, an upper and lower co-wheel, a drive wheel, automatically rotating control motor and a generator. The microcomputer controller is arranged on a base, the upper and lower co-wheel supports the box chain to an O-shaped box chain ring, the bearing box is arranged on a box opening of the box chain and corresponding to a liquid outlet of an upper liquid pipe, the drive wheel is arranged in the box chain ring, a plum-flower-shaped wheel of the drive wheel is meshed with a drive spline shaft inside the box chain and a seventh drive wheel is meshed with a shaft wheel of the generator, the automatically rotating control motor is arranged in the box chain ring and trapezoid thread teeth of the automatically rotating control motor are meshed with trapezoid mobile teeth inside the box chain. The generator set capable of turning the force down potential energy to the electric energy and to the consummated energy and the remained energy is capable of putting ravine streams or other sources of water into the system to hoard and gather the gravity, and further turning the force down potential energy which is produced in the process of the vertical downward movement of the gravity hoarded in the system to the electric energy and turning actual output energy to consummated electric energy and surplus electric energy so that the manner of working of the existing hydroelectric generator is provided with more novel advantages.

The invention discloses an aluminium electrolysis fused salt system force field fitting method based on potential energy surface scanning. The method combining potential energy surface scanning with nonlinear fitting is suitable for a potential parameter of molecular dynamics simulation of an aluminium electrolysis fused salt system. The method comprises the steps that a potential energy surface between any two ions in the fused salt system is calculated; the interaction potential energy of charges and static electricity of the ions in fused salt is calculated; the static interaction potentialenergy among the ions is decomposed to obtain Buckingham potential energy; a nonlinear fitting method is adopted for fitting a Buckingham potential function, and the potential parameter suitable formolecular dynamics simulation of the fused salt system is obtained; according to the established potential parameter, the fused salt system is subjected to molecular dynamics simulation, and an ion structure and a transport property of the fused salt system are calculated. Based on the aluminium electrolysis fused salt system force field fitting method, the potential parameter suitable for molecular dynamics simulation of the fused salt system is established, the defect of potential parameter shortage is overcome, and the technical support is provided for research on the ion structure and thetransport property of the fused salt system.

The invention discloses a single-component hydrocarbon fuel energy property prediction method based on a corrected zero potential energy surface, and the method comprises the steps: setting a temperature and pressure range of a single-component hydrocarbon fuel to be calculated and verified, and calculating all internal energy, enthalpy and entropy data of the single-component hydrocarbon fuel in the temperature and pressure range in simulation software; obtaining internal energy, enthalpy and entropy data of experimental measurement of the single-component hydrocarbon fuel within the same temperature and pressure range; determining a working condition of the single-component hydrocarbon fuel at a standard boiling point, and taking a position corresponding to the working condition as a new zero potential energy surface; and correcting the obtained internal energy, enthalpy and entropy data based on the new zero potential energy surface and the internal energy, enthalpy and entropy data measured by the single-component hydrocarbon fuel experiment to be calculated and verified. On the basis of the set temperature and pressure range of the single-component hydrocarbon fuel to be calculated and verified, the temperature and pressure range of the single-component hydrocarbon fuel is expanded, and then energy properties such as internal energy, enthalpy and entropy of the single-component hydrocarbon fuel in the wide temperature and pressure range are predicted.