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17 results about "Molecular solid" patented technology

A molecular solid is a solid consisting of discrete molecules. The cohesive forces that bind the molecules together are van der Waals forces, dipole-dipole interactions, quadrupole interactions, π-π interactions, hydrogen bonding, halogen bonding, London dispersion forces, and in some molecular solids, coulombic interactions. Van der Waals, dipole interactions, quadrupole interactions, π-π interactions, hydrogen bonding, and halogen bonding (2-127 kJ mol⁻¹) are typically much weaker than the forces holding together other solids: metallic (metallic bonding, 400-500 kJ mol⁻¹), ionic (Coulomb’s forces, 700-900 kJ mol⁻¹), and network solids (covalent bonds, 150-900 kJ mol⁻¹). Intermolecular interactions, typically do not involve delocalized electrons, unlike metallic and certain covalent bonds. Exceptions are charge-transfer complexes such as the tetrathiafulvane-tetracyanoquinodimethane (TTF-TCNQ), a radical ion salt. These differences in the strength of force (i.e. covalent vs. van der Waals) and electronic characteristics (i.e. delocalized electrons) from other types of solids give rise to the unique mechanical, electronic, and thermal properties of molecular solids.

Solid electrolyte and power storage device

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.
Owner:TOAGOSEI CO LTD

Method for precisely cutting organic molecular crystal with specific shape through light / heat and information encryption technology

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.
Owner:GUANGXI UNIV FOR NATITIES

Method for growing p-msb molecular crystal thin film based on solvent vapor assisted growth with controllable layer number

PendingCN122327349ASolvent vaporFilm base
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.
Owner:OPLUXCARE (WUHAN) TECHNOLOGY CO LTD

Alpha-cyanodiaromatic hydrocarbon photoresponsive dynamic molecular crystal, preparation method and application thereof

PendingCN122444639ACycloadditionCyanogen fluoride
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.
Owner:临沂职业学院

Method for directional construction of eugenol-based supramolecular co-crystal system and products and applications thereof

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.
Owner:沈阳中科新型肥料有限公司

Molecular crystal for realizing broadband light-induced mechanical motion through thermotropic polymorphic transformation as well as preparation and application of molecular crystal

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.
Owner:GUANGXI UNIV FOR NATITIES

Niobium-added strontium titanate single crystal and preparation method thereof

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.
Owner:YINGKOU INST OF TECH

Cobalt-based ferroelectric single-molecular magnet molecular crystal and preparation method and application thereof

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.
Owner:HUIZHOU UNIV

High throughput second harmonic generation microscopy accelerating non-centrosymmetric material discovery through megalibraries

PCT designated stageWO2026107015A1Radiation pyrometryComponent separationMolecular solidHigh flux
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.
Owner:NORTHWESTERN UNIV

First-principles screening method for inorganic molecular crystal gate dielectrics

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.
Owner:UNIV OF ELECTRONICS SCI & TECH OF CHINA

Crystal structure prediction 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.
Owner:UNIV OF TSUKUBA

Molecular crystal, solid electrolyte, and power storage device

PendingCN122295737AMolecular solidSulfur
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.
Owner:TOAGOSEI CO LTD

A method and system for high-throughput screening of thermodynamically stable molecular crystal forms

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.
Owner:SICHUAN UNIV

Organic-inorganic hybrid reversible phase change material as well as preparation method and application thereof

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.
Owner:58TH RES INST OF CETC

Solid electrolyte, curable composition, and power storage device

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).
Owner:TOAGOSEI CO LTD

Hydrogen bond molecular crystal material for ammonia trapping as well as preparation method and application of hydrogen bond molecular crystal material

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.
Owner:MAOMING GREEN CHEMICAL RESEARCH INSTITUTE +1

Analysis method of material irradiation simulation cascade collision path

The invention discloses an analysis method for a material irradiation simulation cascade collision path, and belongs to the field of material irradiation damage simulation. According to the method, the dislocation threshold energy and the kinetic energy transfer cut-off value are determined to serve as the initial judgment conditions for judging the dislocation atoms, the true dislocation atoms are determined again according to the molecular state change by combining with tracking of data in subsequent set frames after initial judgment, the situation that atomic bonds are misjudged as the true dislocation atoms after being not broken but displaced is avoided, and the accuracy of the true dislocation atoms is improved. By tracking the atom movement process and combining kinetic energy and molecular state criteria, the problem of overestimation of irradiation defects of molecular crystals or high-molecular polymers in the prior art is avoided, and the dislocation defect of each atom can be accurately identified; the time sequence relation of collision sources, target molecules and true abscission atoms is output through a tree structure, each directed edge is provided with an energy weight, which collision source causes a certain true defect and consumes much energy can be clearly traced, and a more reliable analysis basis is provided for material irradiation damage research.
Owner:ROCKET FORCE UNIV OF ENG