Devices including nematic liquid crystal-forming molecules are disclosed. The molecules include one or more dipoles and exist in a ferroelectric nematic state. Exemplary devices can further include an electrode for applying an electric field in, for example, and in-plane direction.

The invention belongs to the technical field of the molecular force field and particularly relates to a computing task management and analysis system for molecular force field parameter building and an operation method thereof. The system comprises a computing result analysis module and a computing task management module, the computing result analysis module is connected with the computing task management module, and the computing task management module is connected with a force field building computing server through a cloud computing interface. The operation method comprises: (1) selecting a molecular force field building computing templates; (2) selecting a computing task submitting platform and submitting computing tasks; (3) retrieving computing results; and (4) analyzing the computing results. According to the invention, since force field building system users mainly including researchers do not have powerful open interface development capacity commonly, a convenient cloud computing calling interface is provided, and the force field building speed is improved; the system provides full-view and visual effects; an interactive analysis mode is provided for the force field building computing results, which facilitates quick location of a computing exception; and automatic task processing and analysis are supported.

The invention belongs to the technical field of the molecular force field and particularly relates to a computing task management and analysis system for molecular force field parameter building and an operation method thereof. The system comprises a computing result analysis module and a computing task management module, the computing result analysis module is connected with the computing task management module, and the computing task management module is connected with a force field building computing server through a cloud computing interface. The operation method comprises: (1) selecting a molecular force field building computing templates; (2) selecting a computing task submitting platform and submitting computing tasks; (3) retrieving computing results; and (4) analyzing the computing results. According to the invention, since force field building system users mainly including researchers do not have powerful open interface development capacity commonly, a convenient cloud computing calling interface is provided, and the force field building speed is improved; the system provides full-view and visual effects; an interactive analysis mode is provided for the force field building computing results, which facilitates quick location of a computing exception; and automatic task processing and analysis are supported.

A method of determining a property of a liquid system, the liquid system including at least one molecule in a solvent, comprises: generating a quantum model of the liquid system, the quantum model including a device region and a lead region, the device region being spherical, paraboloid, cubic or arbitrary in shape and encompassing the at least one molecule and a portion of the solvent of the liquid system, the lead region encompassing a region of the solvent surrounding the device region, determining a first property of the device region by solving a first quantum equation for the device region, determining the first property of the lead region by solving the first quantum equation under open boundary conditions for the lead region, and combining the first property of the device region with the first property of the lead region to arrive at a total first property for the liquid system.

A method of determining a property of a liquid system, the liquid system including at least one molecule in a solvent, comprises: generating a quantum model of the liquid system, the quantum model including a device region and a lead region, the device region being spherical, paraboloid, cubic or arbitrary in shape and encompassing the at least one molecule and a portion of the solvent of the liquid system, the lead region encompassing a region of the solvent surrounding the device region, determining a first property of the device region by solving a first quantum equation for the device region, determining the first property of the lead region by solving the first quantum equation under open boundary conditions for the lead region, and combining the first property of the device region with the first property of the lead region to arrive at a total first property for the liquid system.

Optimizing a processes for the manufacture of amorphous silicon by generating molecular dynamics simulations of amorphous silicon across a range of manufacturing conditions, applying a local order metric algorithm to each of the simulations to detect formation of crystalline structures within each of the simulations based on a local order metric determined by the algorithm, determining material quality for each simulation as a function of the local order metric and the detected crystalline structures, modifying manufacturing conditions according to a desired material quality and applying the modified manufacturing conditions to the manufacturing process of amorphous silicon. A molecular dynamics simulation of amorphous silicon may be generated using modified manufacturing conditions, applying the local order metric to the modified simulation to detect whether the crystalline structures are formed, if the crystalline structures are formed, repeating the modifying and dynamics simulation steps until no crystalline structures are detected.

A general framework which transforms the inverse problem of self-assembly of colloidal crystals into a Boolean satisfiability problem for which solutions can be found numerically is described herein. Given a reference structure and the desired number of components, our approach produces designs for which the target structure is an energy minimum, and also allows to exclude solutions that correspond to competing structures.

In some embodiments, a method includes determining an atom type of each atom from a set of atoms in a functional group of a molecular system. The method includes calculating, based on the set of atom types, a first set of ab initio molecular properties of a monomer and a second set of ab initio molecular properties of a multimer. The method further includes determining a set of parameters of a force field model by fitting the force field model to the first set of ab initio molecular properties and the second set of ab initio molecular properties until at least an agreement reaches a pre-determined threshold. The method includes determining, based on the set of parameters and the force field model, a molecular property of the molecular system and sending a signal to present the molecular property of the molecular system.

In some embodiments, a method includes determining an atom type of each atom from a set of atoms in a functional group of a molecular system. The method includes calculating, based on the set of atom types, a first set of ab initio molecular properties of a monomer and a second set of ab initio molecular properties of a multimer. The method further includes determining a set of parameters of a force field model by fitting the force field model to the first set of ab initio molecular properties and the second set of ab initio molecular properties until at least an agreement reaches a pre-determined threshold. The method includes determining, based on the set of parameters and the force field model, a molecular property of the molecular system and sending a signal to present the molecular property of the molecular system.

A method and a system for the real-time optimization of a molecular-level device, and a storage medium are described. The method includes: inputting molecular composition of petroleum processing feedstocks into a pre-trained product prediction model to obtain a predicted molecular composition of corresponding predicted products and a predicted molecular content of each single molecule; determining whether the predicted product meets a preset standard for a target product; if the predicted product does not meet any preset standard for a target product, adjusting an operation parameter in the product prediction model, to re-obtain the predicted molecular composition and the predicted molecular content, until the preset standard is met. By means of the present disclosure, molecular-level integral simulation and real-time optimization of the molecular-level device from the feedstocks to the product processing process are achieved, and the precision and production efficiency are improved.