Abstract: A control and protection mechanism and a nail gun having the same. The control and protection mechanism includes first and second micro-motion switches, a toggle block, a lock pin, an actuating member, a micro-motion contact and a driving rod. The switch bracket is attached to the main body; the first and second micro-motion switches are fixed on the switch bracket; the toggle block is rotatably attached to the switch bracket, and includes a lock groove, a trigger end and a toggle end. The toggle end is operably coupled to the first micro-motion switch and the trigger end extends into inside the main body such that when the piston moves in the cylinder to a position, the piston pushes the trigger end to prompt the toggle block to rotate and therefore the toggle end to move, thereby causing the first micro-motion switch to change its switch state.

Abstract: The present invention provides a method for testing and fitting the dihedral angle parameters in force field. The method first generates some representative conformations, and then compares the results of force field and quantum mechanics methods using these structures. If the results meet the predefined standards, the process ends; otherwise the molecule will be cut into small-size molecular fragments with only one flexible dihedral angle in each fragment. The dihedral angles will be scanned. And results of force field and quantum mechanics will be compared for each scanned flexible dihedral angle to find out those that do not meet the standards, and their parameters will be selected for further fitting. After new dihedral angle parameters are obtained, apply them to the original series of conformers of the whole molecule for validation. If results meet the standards, complete the whole process of testing and fitting poorly performing dihedral angle parameters.

Abstract: The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.

Abstract: The present invention belongs to the technical field of petroleum exploitation engineering, and discloses a 3D modeling method for cementing hydrate sediment based on a CT image. Indoor remolding rock cores or in situ site rock cores without hydrate can be scanned by CT; a sediment matrix image stack and a pore image stack are obtained by gray threshold segmentation; then, a series of cementing hydrate image stacks with different saturations are constructed through image morphological processing of the sediment matrix image stack such as dilation, erosion and image subtraction operation; and a series of digital rock core image stacks of the cementing hydrate sediment with different saturations are formed through image subtraction operation and splicing operation to provide a relatively real 3D model for the numerical simulation work of the basic physical properties of a reservoir of natural gas hydrate.

Abstract: The invention provides a method and system for separating xenon-krypton mixed gas by hydrate formation process. The system is mainly composed of a gas hydrate generating unit, a heat exchanging unit and a gas-water separating unit: pre-cooled xenon-krypton mixed gas is injected from a bottom of a reaction tower, xenon gas in the mixed gas and water attached to a porous tray generate a xenon gas hydrate; and water is injected from a top of the tower to wet the porous tray, a generated hydrate particle is washed and collected to the bottom of the tower simultaneously to form a hydrate slurry, after passing through the heat exchanging unit, the xenon gas hydrate in the slurry is decomposed to form a gas phase flow and a water phase flow, and then enters the gas-water separating unit, and the xenon gas is separated from decomposed water.

Abstract: The present invention provides a molecular force field multi-objective fitting algorithm library and the workflow, including: FFOptlterator as the main module for input and output and force field parameter training iteration; EnergyCalculator module used for MM energy and energy derivatives calculation for the required value of each iteration in the optimization algorithm; the PropertyEstimator module used for the thermodynamic property calculation based on the MD simulation. Wherein, when initializing the FFOptlterator and EnergyCalculator objects, the user specifies the training force field parameters, adjustable parameter ranges, system setting arguments, and MD simulation parameters.

Abstract: The present invention belongs to the technical field of petroleum exploitation engineering, and discloses a 3D modeling method for pore-filling hydrate sediment based on a CT image. Indoor remolding rock cores or in situ site rock cores without hydrate can be scanned by CT; a sediment matrix image stack and a pore image stack are obtained by gray threshold segmentation; then, a series of pore-filling hydrate image stacks with different saturations are constructed through image morphological processing of the pore image stack such as erosion, dilation and image subtraction operation; and a series of digital rock core image stacks of the pore-filling hydrate sediment with different saturations are formed through image subtraction operation and splicing operation to provide a relatively real 3D model for the numerical simulation work of the basic physical properties of a reservoir of natural gas hydrate.

Abstract: The invention provides an efficient gas hydrate production system using flue gas waste heat/solar absorption heat pump to compensate reservoir heat, includes a heat source absorption system, heat pump heating system and reservoir heat compensation system and realizes efficient exploitation of submarine natural gas hydrate in the way of heat compensation. The invention uses the low-grade heat energy of offshore platform to solve the problems of heat source and energy consumption in the process of natural gas hydrate exploitation by. It provides a commercial feasible scheme for large-scale exploitation of natural gas hydrate. The condenser module, evaporator module and injection well module of the invention can be flexibly increased or decreased, and can adapt to a variety of actual hydrate reservoir distribution; the injection well module adopts ball-nozzle, which can disperse and evenly inject the hot injected water into the reservoir.

Abstract: A potential energy surface scanning method and system for the analysis of molecular conformational space includes: judge whether the molecule has adjacent dihedral angles. If there are adjacent dihedral angles, judge whether the adjacent dihedral angles are coupled by QM calculations. If they are judged not to be coupled, then perform one-dimensional potential energy scanning. If judged to be coupled, then perform MM coupling judgment. If the MM calculations determine that the adjacent dihedral angles are not coupled, a one-dimensional potential energy surface scan is performed. If the MM calculation judges that the adjacent dihedral angles are coupled, calculate the coverage of the extreme points on the two-dimensional potential energy surface by the combination of extreme points obtained by scanning the individual one-dimensional potential energy surfaces of the two dihedral angles according to the MM scanning result. If the coverage is good, then perform one-dimensional potential energy surface scanning.

Abstract: The invention provides a free energy perturbation computation scheduling method used in a heterogeneous cluster environment, including the following steps. Step A: performing npt ensemble dynamic simulations through pre-built molecular/protein structures and input files to obtain equilibrium structures; Step B: running replica exchange dynamic calculations based on Hamiltonian to obtain enough trajectory data; Step C: analyzing trajectory files, and combining the trajectory files with various prmtop to generate new amber calculation inputs, calculating a single point energy corresponding to each conformation after combination; Step D: using regular expressions to extract energy values from log files, and at the same time cleaning up intermediate temporary files to complete a calculation process of a single molecule.

Abstract: The present invention provides a CT triaxial test apparatus for hydrate-bearing sediment, and belongs to the technical field of fundamental physical property measurement of geotechnical engineering. In the apparatus, aiming at the defects of the invention “a visual test apparatus for mechanical characteristics of natural gas hydrate-bearing sediment”, the CT triaxial test apparatus for hydrate-bearing sediment is redesigned and optimized, on the premise of obtaining static and dynamic mechanical characteristics and creep characteristics of a hydrate reservoir, the stability of the triaxial apparatus during rotation due to scanning, the temperature control accuracy of a hydrate-bearing sample, and the X-ray penetration performance of the pressure chamber of the triaxial apparatus are improved, an optimal CT imaging effect is obtained, and powerful hardware support is provided to ascertain the reservoir deformation mechanism during hydrate decomposition.

Abstract: The present invention discloses a fully visual flow loop system for studying hydrate blockage.

Abstract: The invention relates to an automatic conformation analysis method for quasi-drug organic molecules. The method includes: extracting a group of fragments from an input molecule, wherein there are primarily three types of fragments: a flexible bond fragment, a ring isomerism fragment and a conformation isomerism fragment; carrying out knowledge-based conformation recommendation; carrying out conformation recommendation based on force field scanning; verifying, by QM, the generated conformations, wherein if the verification succeeds, it indicates that the recommended conformations are valid; or otherwise, the force field is corrected; collecting conformation lists of the fragments; and combining and optimizing conformation parameters of the fragments through a genetic algorithm, and finding out a set of optimal conformations. The invention integrates the advantages of a knowledge-based method and the advantages of a computation method, so that accurate conformation recommendations can be acquired.

Abstract: The present invention discloses a gas hydrate-based particulate/waste gas simultaneous removal system and method. R134a can be used to synthesize particulates/coking waste gases into gas hydrate, which can realize the simultaneous removal of particulates/coking waste gases with no pollution and low energy consumption. The system comprises a waste heat recovery device, a gas hydrate primary dust removal tower, a solid-liquid separation primary tower, a gas hydrate secondary dust removal tower, a solid-liquid separation secondary tower, a gas hydrate decomposition pool, a gas-solid separation tower and a low temperature fractionation device. The present invention can achieve the removal of harmful substances such as heavy metals and coking waste gases while removing particulates.

Abstract: The invention belongs to the technical field force fields and particularly provides an atom type definition system and an atom type matching method. The atom type definition system includes an atom type visual UI interface, an atom type matching module, an atom type data management module and an atom type format transformation module. The atom type data management module includes an atom type definition data package. The system and method can describe various complicated atomic chemical environments, the description capability is improved, and the computation of a force field can be more accurate. According to the invention, convenient operation on an atom type can be realized, and addition, deletion, modification, inquiry as well as statistics of multiple dimensions are very visual and convenient.

Abstract: Forms B and C of (R)—N-(4-chlorophenyl)-2-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide are stable under the conditions of light, high temperature and high humidity.

Abstract: The invention provides a method and system for separating xenon-krypton mixed gas by hydrate formation process. The system is mainly composed of a gas hydrate generating unit, a heat exchanging unit and a gas-water separating unit: pre-cooled xenon-krypton mixed gas is injected from a bottom of a reaction tower, xenon gas in the mixed gas and water attached to a porous tray generate a xenon gas hydrate; and water is injected from a top of the tower to wet the porous tray, a generated hydrate particle is washed and collected to the bottom of the tower simultaneously to form a hydrate slurry, after passing through the heat exchanging unit, the xenon gas hydrate in the slurry is decomposed to form a gas phase flow and a water phase flow, and then enters the gas-water separating unit, and the xenon gas is separated from decomposed water.

Abstract: The invention discloses a gas hydrate pressure maintaining replacement device and method for in-situ Raman analysis. Comprehensive experiments such as the formation/decomposition/displacement of high-pressure gas hydrates can be realized, and in-situ Raman characterization can be performed. Including reaction kettle system with temperature control unit, pressure control gas supply system, pressure holding system, replacement gas system, sample pre-cooling system, vacuum system and data acquisition and processing system. The device can solve the problem that the Raman peak position of the 512 cage is covered by the Raman peak position of the gas when the high-pressure gas hydrate is characterized in situ in the reaction kettle, at the same time, it solves the problems of sampling difficulties in ex-situ Raman characterization and experimental errors caused by sample transfer.

Abstract: An energy storage mechanism and a nail gun having the same. The nail gun includes a driving mechanism having a piston, a nail striking member co-movably connected to the piston, and a driving member being operably alternatively engaged and disengaged with the nail striking member. The energy storage mechanism includes a cylinder and at least one spring disposed in the cylinder such that an engagement of the driving member with the nail striking member causes the piston to move backward in the cylinder to push the at least one spring into a contract state so as to store energy therein, and an disengagement of the driving member with the nail striking member causes the least one spring to release the stored energy therein to push the piston to move frontward in the cylinder so that the nail striking member is co-moved therewith to strike a nail out of a muzzle.

Abstract: A control and protection mechanism and a nail gun having the same. The control and protection mechanism includes first and second micro-motion switches, a toggle block, a lock pin, an actuating member, a micro-motion contact and a driving rod. The switch bracket is attached to the main body; the first and second micro-motion switches are fixed on the switch bracket; the toggle block is rotatably attached to the switch bracket, and includes a lock groove, a trigger end and a toggle end. The toggle end is operably coupled to the first micro-motion switch and the trigger end extends into inside the main body such that when the piston moves in the cylinder to a position, the piston pushes the trigger end to prompt the toggle block to rotate and therefore the toggle end to move, thereby causing the first micro-motion switch to change its switch state.