31 results about "Molecular solid" patented technology

To provide a solid electrolyte capable of improving ion conductivity.SOLUTION: Wherein the molecular crystal includes a sulfolane-based compound and 112233, - hexafluoropropane-1, 3-disulfonimide lithium (LiCFSA) as a lithium salt, and the inorganic filler is SiO2, A normalized surface area WA (1g / gSE) of the inorganic filler is 15 to m2 / gSE, where W (g / gSE) is a mass of the inorganic filler with respect to m2 of the inorganic filler, and A (900m2 / g) is a specific surface area of the inorganic filler.SELECTED DRAWING: Figure 1

A solid electrolyte containing a molecular crystal and a fluorine-containing polymer, the molecular crystal including an organic molecule having at least one kind of atom selected from a sulfur atom, an oxygen atom, a nitrogen atom, and a phosphorus atom, and an alkali metal salt, the solid electrolyte having a diffraction spectrum derived from the molecular crystal in X-ray diffraction.

The invention discloses a method for precisely cutting an organic molecular crystal with a specific shape through light / heat and an information encryption technology. The organic molecular crystal is (2Z, 4E)-2-(naphthalene-2-yl)-5-(p-methoxyphenyl) pent-2, 4-diene nitrile, the organic molecular crystal is crystallized in a solvent through a volatilization method to obtain a flaky crystal, the crystal is treated through light treatment and other external stimulation means to obtain a monomer and a dimer of the crystal, the crystal generates component physical property difference in situ, and the organic molecular crystal is prepared into the organic molecular crystal. For example, melting point and luminousness. And carrying out accurate and non-destructive cutting on the molecular crystal through heating processing. Furthermore, the property that fluorescence is enhanced after ultraviolet irradiation is combined with melting point difference, a reasonable logic gate is designed, and the method can also be applied to the fields of information encryption and the like.

A solid electrolyte containing a molecular crystal, and an inorganic filler, wherein: the molecular crystal contains a sulfolane-based compound, and 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonimide lithium (LiCFSA) as a lithium salt; the inorganic filler is SiO2; and assuming that a mass of the inorganic filler per g of the solid electrolyte is W (g / gSE) and that a specific surface area of the inorganic filler is A (m2 / g), a normalized surface area WA (m2 / gSE) of the inorganic filler is 15 to 900 m2 / gSE.

This invention relates to organic functional thin films, specifically to a method for growing controllable number of layers using solvent vapor-assisted growth. p A method for preparing MSB molecular crystal thin films, and the application of these films in generating superoxide ions under light irradiation for antibacterial protection. This method addresses the limitations of existing solution drop casting epitaxy methods for preparing... p To address the problems of uncontrollable layer number, limited area, and insufficient reactive oxygen generation efficiency in MSB molecular crystal thin films, this invention utilizes toluene vapor atmospheres of varying concentrations to control the solvent evaporation rate, thereby achieving... p The few-layer, large-area, and uniform growth of MSB molecular crystal thin films allows for the regulation of molecular arrangement and electronic structure, promoting electron localization and efficient electron transfer to oxygen molecules under illumination, thus significantly improving the generation efficiency and stability of superoxide ions.

This invention discloses a α This invention describes a photoresponsive dynamic molecular crystal of cyanodiaryl hydrocarbons, its preparation method, and its application in the preparation of photochromic display materials and photoresponsive information storage devices. The technical solution of this invention is based on electronic structure effects and supramolecular interactions, and is applicable to fluorinated... α The introduction of pyridine substituents into cyanodiaromatic derivatives stabilizes parallel π-stacking dimers. At the same time, the electron-deficient properties of pyridine can reduce the charge density of the aromatic ring, weaken the intermolecular repulsion, and enhance the coulombic attraction. Through intramolecular charge transfer and hydrogen bonding to lock the molecular conformation, axisymmetric photocycloaddition reactions are achieved, accompanied by photomechanical response and tunable luminescence properties.

The application discloses a method for directional construction of eugenol-based supramolecular co-crystal system and application of the product, and belongs to the field of agricultural chemistry and supramolecular crystal engineering technology. The method comprises the following steps: selecting eugenol as a hydrogen bond donor molecule through rational molecular design, selecting nicotinamide or 2-pyridinecarboxylic acid as a co-crystal ligand according to the quantitative screening standards of hydrogen bond acceptor strength (pKa value), molecular geometric length and specific functional groups, dissolving the two in a mixed solvent with a specific dielectric constant range at a 1:1 molar ratio, and obtaining a supramolecular co-crystal product with a clear structure through programmed temperature uniform cooling crystallization, aging and drying. The product has stable crystal structure, pH-responsive release characteristics and slow-release performance better than that of a physical mixture. The product is added to urea at an addition amount of 0.5% to 5.0%. The application realizes directional construction of co-crystals from empirical screening to rational design, structure control and performance prediction, and provides a reliable material platform for nitrogen fertilizer efficiency.

The invention discloses a molecular crystal for realizing broadband photo-induced mechanical motion through thermal polymorphic transformation as well as preparation and application of the molecular crystal. Relates to a 4-[(1Z, 3E)-1-cyano-4-phenyl-1, 3-butadiene-1-yl] benzonitrile molecular crystal, and a bulk crystal (Form I) can be obtained through a solvent method. When the Form I is heated to 142-165 DEG C, thermal phase change from single crystal to single crystal can occur, and the Form I is converted into Form II, so that the light response range is expanded from ultraviolet light (365 nm) to visible light (490 nm), meanwhile, the types of light products are increased, and optical mechanical behaviors are enriched. The Form II can show various optical mechanical behaviors such as fragmentation, movement, jumping and the like under the irradiation of visible light. And a film prepared by compounding the graphene / PVA composite material and PVA has good flexibility and repeatable bending performance, can push an object which is heavier than the graphene / PVA composite material by several times, and has application potential in the fields of optical driving devices, soft robots and the like.

A porous supramolecular crystal having a catenated superstructure and methods of making and using the same are disclosed.

The application belongs to the technical field of energy materials, and provides a low-temperature response organic molecular crystal, a preparation method thereof and application thereof as an energy material. 18 H 14 N2O)and compound 2 (C 18 H 12 N2O2)two kinds of cold braking flexible crystals, green (compound 1) and white (compound 2) needle-shaped crystals can be prepared by a liquid phase diffusion method, the fluorescence quantum efficiencies of the two are 0.62 and 0.67 respectively under 365nm ultraviolet light excitation, and the crystals can realize optical signal transmission as optical waveguide devices in straight state and curved state, and the optical loss is low. The crystal will have an instantaneous explosive transition at-120℃, with impact energy release, which can affect the surrounding environment, and the luminescent performance remains unchanged before and after the explosion, and the crystal can be used as an energy material at low temperature. The finding provides a new idea for the development of low-temperature propellant materials and the exploration of low-temperature energy conversion crystals, and has great application potential in the field related to low temperature.

A molecular crystal is produced by a method comprising: a step for obtaining a mixture by mixing an organic molecule having at least one type of atom selected from the group consisting of a sulfur atom, an oxygen atom, a nitrogen atom and a phosphorus atom with an alkali metal salt while applying mechanical energy; and a step for heating the mixture.

The invention relates to the technical field of functional oxide single crystal materials, and discloses a niobium-added strontium titanate single crystal and a preparation method thereof. The niobium-added strontium titanate single crystal is composed of a modified strontium titanate precursor, a niobium source dopant, an organic small molecule crystal growth regulator, a mineralizer, a flux and a lattice stabilizer, wherein the modified strontium titanate precursor is a coordination modified precursor system formed by a titanium source and a strontium source under the action of an organic carboxylic acid modifier; the small organic molecule crystal growth regulating agent is a nitrogen-containing heterocyclic ring small organic molecule. Through the synergistic effect of the modified precursor and the organic small molecule crystal growth regulating agent, uniform distribution of niobium in the strontium titanate single crystal is realized, and the single crystal nucleation and growth process is effectively regulated. On the premise of ensuring the stability of a strontium titanate main body lattice structure, the crystal integrity, the electrical property consistency and the process stability of the niobium-added strontium titanate single crystal are remarkably improved, and the method is suitable for preparing a high-quality functional oxide single crystal material.

A solid electrolyte according to the present invention contains: a molecular crystal that includes, as constituent units, an organic molecule that includes at least one type of atom selected from the group that consists of sulfur atoms, oxygen atoms, nitrogen atoms, and phosphorous atoms and an alkali metal salt; and a non-crosslinked polymer that has a principal chain that does not substantially include a repeating unit represented by -(R-O)- (in which R is an alkylene group).

The invention relates to a cobalt-based ferroelectric single-molecule magnet molecular crystal and a preparation method and application thereof, and belongs to the technical field of molecule-based magnetic materials. The chemical formula of the cobalt-based ferroelectric single-molecular magnet molecular crystal is [(CH3) 3S] 4 [Co (NCBH3) 6]. According to the invention, through the rational design of the molecular structure of an A4 [M (NCX) 6] type compound, the ordered-disordered phase change of organic cations is regulated and controlled to induce the symmetry breaking of the crystal so as to generate ferroelectricity; meanwhile, the transition metal center is endowed with strong magnetic anisotropy through ligand field engineering, so that the single-molecule magnet characteristic is realized, and the cobalt-based molecular crystal with the single-phase coexisting ferroelectricity and the single-molecule magnet characteristic is finally obtained; the problem that an existing A4 [M (NCX) 6] type compound cannot synergistically integrate ferroelectricity and the characteristics of a single-molecule magnet is solved.

Semiconductor devices including two-dimensional materials and methods of making the same are disclosed. The semiconductor device may include: a channel layer including a two-dimensional material layer and a molecular crystal layer on the two-dimensional material layer, the two-dimensional material layer including a two-dimensional semiconductor material; a source electrode and a drain electrode, which may be on both sides of the channel layer, respectively; and a gate insulating layer and a gate electrode, respectively, on the channel layer between the source electrode and the drain electrode. The molecular crystal layer may include a C20-C40 sheet aromatic compound, and may have a thickness of 1 to 5 molecular layers.

A method for screening molecular crystal megalibraries for non-centrosymmetric structure can include scanning a substrate comprising a plurality of molecular crystals with a tunable laser, a focusing objective, and a detector, to identify molecular crystals emitting a second harmonic generation (SHG) signal. The method also includes correlating the regions having an SHG signal with elemental composition and optical images to identify compositions of molecular crystals having a non-centrosymmetric crystalline structure. The method can be performed at a plurality of measuring temperatures to identify the Curie temperature of a composition. The method can further include designing a composition with a target Curie temperature.

This invention relates to the field of inorganic molecular crystal technology, specifically a first-principles screening method for inorganic molecular crystal gate dielectrics, comprising the following steps: constructing a potential cage-like molecular crystal model; optimizing the structure of the cage-like molecular crystal model to find the most stable configuration; calculating the static dielectric constant of the most stable configuration, including contributions from ions and electrons; and calculating the electronic structure of the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function. This invention, through first-principles calculations and the introduction of new evaluation indicators, rapidly and accurately screens materials with cage-like IMCs that possess gate dielectric application performance. Compared to the numerous steps involved in experimental preparation and testing, this method is fast and convenient, effectively guiding targeted experiments and improving the efficiency of new material development.

The invention is applicable to the technical field of energy materials, and provides a low-temperature response type organic molecular crystal, preparation thereof and application of the low-temperature response type organic molecular crystal as an energy material. Two cold braking flexible crystals of a compound 1 (C18H14N2O) and a compound 2 (C18H12N2O2) are synthesized, green (compound 1) and white (compound 2) needle-shaped crystals can be prepared through a liquid phase diffusion method, the fluorescence quantum efficiencies of the green (compound 1) and white (compound 2) needle-shaped crystals under excitation of 365nm ultraviolet light are 0.62 and 0.67 respectively, the green (compound 1) and white (compound 2) needle-shaped crystals can serve as optical waveguide devices to achieve optical signal transmission in a straight state and a bent state, and optical loss is low. The crystal can be subjected to instantaneous explosive transformation at-120 DEG C, along with impact energy release, the surrounding environment can be influenced, the luminescence property is kept unchanged before and after explosion, and the crystal can be used as an energy material at low temperature. The discovery provides a new thought for low-temperature promotion material development and low-temperature energy conversion crystal exploration, and has great application potential in low-temperature related fields.

This invention belongs to the field of computational chemistry of energetic materials, specifically relating to a method for evaluating the stability of substances based on the decomposition of initial bonds in the molecular crystal of energetic compounds. This method addresses the technical problems that the "bond energy method" is not applicable to molecular crystal models, and the "bond order method" cannot compare the stability of compounds laterally. By calculating the energy levels of chemical bonds within the molecular crystal of energetic compounds, this invention can both vertically compare the strength of all chemical bonds in the system to determine the initial bonds to decompose, and horizontally compare the energy levels of the initial bonds decomposed in different energetic compounds to determine the stability of the substances, thus overcoming the shortcomings of the existing "bond order method."

A method for predicting a crystal structure that enables theoretical prediction of the crystal structure of an organic molecular crystal and reduces the time and cost required. [Solution] The method for predicting a crystal structure of the present invention is configured so that, in a planar view, groups G of a plurality of molecules 101 aligned in a first direction are aligned in a second direction perpendicular to the first direction, and the extension direction d of the molecules 101 for each group G is parallel to one another. The method includes: step A of simulating to determine, among a plurality of variables that give an expression for the crystal energy of the crystal structure, other second variables that satisfy the condition for minimizing the crystal energy when a predetermined numerical value is substituted for the first variable; and step B of substituting the determined second variables into the expression for the crystal energy to determine the first variables that satisfy the condition for minimizing the crystal energy, and step A is performed multiple times by changing the first variable.

This invention provides a method for monitoring the response process of molecular crystals under impact conditions, relating to the field of molecular crystal impact observation and monitoring. The method includes: constructing a molecular dynamics model by performing two cuts on the molecular crystal using a generalized crystal cutting method based on initial unit cell information; the first cut is used to obtain orthorhombic unit cells; the second cut is used to modify the molecular arrangement orientation within the molecular dynamics model; the forces acting on atoms are calculated based on potential functions, and the atomic velocities and positions at the next moment are predicted and statistically analyzed; multi-scale impact technology is applied to the molecular dynamics model after modifying the molecular arrangement orientation to generate parameter information of the atoms after impact; once equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated based on the parameter information at each moment to display the response process of the molecular crystal under impact conditions. This invention enables a more comprehensive understanding of the impact response process with low computational cost.

The application belongs to the technical field of photovoltaics, and discloses a method for improving the crystal quality of polycrystalline perovskite by solid-solid imprinting annealing, which adopts a pyridine molecular solid-state imprinting layer to perform solid-solid imprinting annealing treatment on perovskite, so that the perovskite orderly grows under certain pressure and temperature conditions. The technology can effectively avoid the structural degradation of the perovskite wet film caused by surface defects in the traditional annealing process, and at the same time, passivate various defects in the perovskite film, improve the interface energy level structure, and enhance the carrier transport capacity, thereby improving the efficiency and stability of the device. The solid-solid imprinting annealing process in the application is simple, the solid-state passivation layer can be repeatedly used for multiple times, and is suitable for large-area and different component systems of perovskite solar cells, and has high universality and commercial application prospect.

The present invention provides a molecular crystal comprising an organic molecule and an alkali metal salt, wherein the organic molecule has at least one atom selected from nitrogen, sulfur and phosphorus, and an oxygen atom, and the molecular crystal has a melting point of 80°C or higher.

Solid electrolyte comprising a molecular crystal and an inorganic filler, wherein: the molecular crystal comprises a sulfolane-based compound and 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonimide lithium (LiCFSA) as the lithium salt; the inorganic filler is SiO2; and assuming that a mass of the inorganic filler per g of the solid electrolyte W (g / g SE ) is and that a specific surface area of ​​the inorganic filler A (m 2 / g) is a normalized surface WA (m 2 / G SE ) of the inorganic filler 15 to 900 m 2 / G SE .

This invention proposes a high-throughput screening method and system for thermodynamically stable molecular crystal forms, belonging to the field of molecular crystal technology, to solve the problems of inefficiency and inaccuracy in existing methods for screening the most thermodynamically stable crystal forms. The method includes: Step S1, calculating the lattice energy of the molecular crystal using a quantum mechanical method considering dispersion interactions, and establishing a lattice energy database containing molecular crystal structures and their corresponding lattice energies; Step S2, based on the lattice energy database, constructing a quantitative prediction model between crystal structure and lattice energy using a deep graph neural network, wherein the quantitative prediction model is used to predict the lattice energy corresponding to an unknown crystal structure; Step S3, coupling the trained quantitative prediction model with the crystal structure prediction process; generating candidate crystal structures of the target molecular crystal using the crystal structure prediction method, using the quantitative prediction model to predict the lattice energy of the candidate crystal structures, and screening out thermodynamically stable candidate crystal forms based on the predicted lattice energy.

The invention discloses a crystalline heterojunction material with a flexible optical waveguide characteristic and application of the crystalline heterojunction material in information encryption. The preparation method comprises the following steps: adding a benzimidazole organic matter into water, carrying out ultrasonic treatment, heating at 370-375K for 36-48 hours, and separating out crystals after a solvent is volatilized, so as to obtain the molecular crystal material with the flexible optical waveguide. And illuminating different positions of the single molecular crystal material with the flexible optical waveguide to realize a multi-color block heterojunction, so as to obtain the crystalline heterojunction material with the flexible optical waveguide characteristic. The invention not only shows the active optical waveguide characteristics based on the flexible molecular crystal, but also develops a controllable and reversible multicolor heterojunction material by using a single crystal, and shows the potential application of the novel flexible heterojunction material in the fields of intelligent memory optical waveguide materials and optical information encryption.

The invention discloses an organic-inorganic hybrid reversible phase change material as well as a preparation method and application thereof, and belongs to the field of functional materials. According to the organic-inorganic hybrid reversible phase change material, N, N, N-trimethyl isopropylamine and a halogen substituted derivative thereof are used as organic cations, an iron halide anion [FeX] (X = Cl, Br) with a tetrahedral configuration is used as an inorganic anion, and a molecular crystal is prepared through a solution evaporation method. The material is subjected to reversible solid-solid phase change in a mild temperature range (about 330-356 K) close to the working temperature of a device, and is obviously changed along with the dielectric constant in a phase change temperature region. The phase change temperature and the dielectric response behavior can be adjusted by cooperatively regulating and controlling the structure of the organic cation and the type of the inorganic halogen complex anion. The material is mild in preparation method, is suitable for amplification and film processing, and can be used for a dielectric regulation and control structure, a reconfigurable dielectric unit and a packaging layer dielectric function module.

A solid electrolyte comprising a molecular crystal and a (meth)acrylic acid-based crosslinked polymer, said molecular crystal comprising an organic molecule having at least one atom selected from sulfur, oxygen, nitrogen and phosphorus, and an alkali metal salt, said (meth)acrylic acid-based crosslinked polymer substantially not comprising structural units derived from (meth)acrylates having an ether group (excluding ether groups in heterocycles).

The invention discloses a hydrogen bond molecular crystal material for ammonia trapping and a preparation method and application thereof. The hydrogen bond molecular crystal material for ammonia trapping is characterized in that the material is a compact nonporous soft molecular crystal skeleton constructed by benzene-1, 2, 4, 5-tetracarboxylic acid (PMA) molecules through the interaction of carboxylic acid dimer and pi-pi; reversible lattice expansion occurs when the material encounters ammonia gas, a stoichiometric insertion phase xNH3 (at) material is formed, and the material is jointly stabilized through charge-assisted hydrogen bonds of-COOH... NH3 and NH3... NH3; x in the stoichiometric insertion phase xNH3 (at) material is 2 or 4 or 6. Reversible lattice expansion and phase change occur when the hydrogen bond molecular crystal material for ammonia trapping encounters ammonia gas, a stoichiometric insertion phase xNH3at-FDU-HHOF-4 material (wherein x is equal to 2 or 4 or 6) is formed, and spongy stepped adsorption and high capacity of ammonia are achieved through common stabilization of charge-assisted-COOH... NH3 hydrogen bonds and NH3... NH3 hydrogen bonds.

Methods of introducing a small molecule into a crystal of a macromolecule, of obtaining a microcrystal having a macromolecule and a small molecule from a crystal of the macromolecule, of determining a structural model for a complex having a macromolecule and a small molecule, of identifying a small molecule that complexes with a macromolecule, and of screening a library of small molecules for their binding to a macromolecule are disclosed.