A computer simulation method for a macromolecular material and filler is disclosed, wherein a polymer model of a macromolecular chain of the macromolecular material and a filler model of the filler are defined; and a molecular dynamics calculation is performed using the filler model and the polymer models disposed in a space in order to compute the thickness of an interface layer between the filler and the macromolecular material. To compute the thickness, the space is partitioned into domains bounded by boundary surfaces; relaxation moduli of the domains are computed; and based on a variation of the relaxation moduli of the domains, the thickness of the interface layer is computed.

In a method for a model-based determination of a temperature distribution of an exhaust gas post-treatment unit, a differentiation is made between steady operating states and non-steady operating states by taking into account the axial and the radial temperature distribution, and, on the basis of virtual segmentation of the post-treatment unit, in particular the radial heat transfer to the surroundings is taken into account in the model-based determination for steady operating states, and for non-steady operating states the heat transfer from the exhaust gas which flows axially through the post-treatment unit to the segments is taken into account by a heat transfer coefficient k.

An adaptive tracking system for spatial input devices provides real-time tracking of spatial input devices for human-computer interaction in a Spatial Operating Environment (SOE). The components of an SOE include gestural input/output; network-based data representation, transit, and interchange; and spatially conformed display mesh. The SOE comprises a workspace occupied by one or more users, a set of screens which provide the users with visual feedback, and a gestural control system which translates user motions into command inputs. Users perform gestures with body parts and/or physical pointing devices, and the system translates those gestures into actions such as pointing, dragging, selecting, or other direct manipulations. The tracking system provides the requisite data for creating an immersive environment by maintaining a model of the spatial relationships between users, screens, pointing devices, and other physical objects within the workspace.

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.

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.

A method is implemented to select a calculator for performing given processing using a quantum algorithm or a combined algorithm of a classical algorithm and the quantum algorithm. The method comprises a calculation operation, a selection operation, and a control operation. The calculation operation calculates a quantum bit or a quantum volume for performing the given processing using the quantum algorithm, or for a portion of the quantum algorithm when performing the given processing using the combined algorithm. The selection operation selects a calculator for performing the given processing based on the quantum bit or the quantum volume. The control operation generates a control signal to be transmitted to the quantum calculator when the selected calculator includes a quantum calculator. The control signal may correspond to an instruction that initiates the quantum calculator to start the quantum algorithm.

A method is implemented to select a calculator for performing given processing using a quantum algorithm or a combined algorithm of a classical algorithm and the quantum algorithm. The method comprises a calculation operation, a selection operation, and a control operation. The calculation operation calculates a quantum bit or a quantum volume for performing the given processing using the quantum algorithm, or for a portion of the quantum algorithm when performing the given processing using the combined algorithm. The selection operation selects a calculator for performing the given processing based on the quantum bit or the quantum volume. The control operation generates a control signal to be transmitted to the quantum calculator when the selected calculator includes a quantum calculator. The control signal may correspond to an instruction that initiates the quantum calculator to start the quantum algorithm.

A non-transitory computer-readable storage medium storing an information processing program that causes a processor included in an information processing apparatus that analyzes a first molecule different from all of a plurality of molecules based on characteristic data of each of the plurality of molecules to execute a process, the process includes specifying a structure descriptor that is an index based on each of structures of the plurality of molecules; and generating a model used to analyze the first molecule based on the structure descriptor and a similarity between each of the structures of the plurality of molecules.

A non-transitory computer-readable storage medium storing an information processing program that causes a processor included in an information processing apparatus that analyzes a first molecule different from all of a plurality of molecules based on characteristic data of each of the plurality of molecules to execute a process, the process includes specifying a structure descriptor that is an index based on each of structures of the plurality of molecules; and generating a model used to analyze the first molecule based on the structure descriptor and a similarity between each of the structures of the plurality of molecules.

A method is provided for predicting conjunct polymer concentration in spent ionic liquid during a continuous hydrocarbon conversion process.