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

The present invention is applicable in the field of molecular dynamics, said invention consisting of computing methods for predicting the structure and function of biomolecules, and particularly of proteins, by means of simulating the protein folding process and the interaction process of proteins with other biomolecules in a solvent. More particularly, the invention relates to a method and a system for controlling simulation stability and for choosing the timestep used in the numerical integration of the equations of motion. The invention successfully reduces the molecular dynamics simulation time by means of optimizing the timestep choice through an adaptive control or allowing larger timesteps correcting the trajectories based on a power control.

Electronic design automation to simulate the behavior of structures and materials at multiple simulation scales with different simulators.

Transport and surface chemistry of certain deposition techniques is modeled. Methods provide a model of the transport inside nanostructures as a single-particle discrete Markov chain process. This approach decouples the complexity of the surface chemistry from the transport model, thus allowing its application under general surface chemistry conditions, including atomic layer deposition (ALD) and chemical vapor deposition (CVD). Methods provide for determination of determine statistical information of the trajectory of individual molecules, such as the average interaction time or the number of wall collisions for molecules entering the nanostructures as well as to track the relative contributions to thin-film growth of different independent reaction pathways at each point of the feature.

A method of determining a constituent related sample property of a multi-constituent sample comprising: subjecting the sample to a perturbation selected to induce a time dependent change in measurement data associated with a constituent related to the sample property to be determined; recording a time-series of measurement data following subjecting the sample to the perturbation; and determining the sample property from the application to the recorded time-series of measurement data of a calibration correlating the sample property with time-series of measurement data, said calibration being empirically derived from chemometric time-series modelling of time-series measurement data recorded for each of a plurality of reference samples following subjecting each reference sample to the perturbation, each reference sample having a different known values of the sample property.

A computational method for simulating the motion of elements within a multi-element system using a neural network force field (NNFF). The method includes receiving a combination of a number of rotationally-invariant features and a number of rotationally-covariant features of a local environment of the multi-element system; and predicting a force vector for each element within the multi-element system based on the combination of the number of rotationally-invariant features, the number of rotationally-covariant features, and the NNFF, to obtain a simulated motion of the elements within the multi-element system.

A method comprising obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the members of the control catalyst set comprise a transition metal and an organic ligand, selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set, geometrically and energetically optimizing a structure of the intermediate, determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate, determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate, utilizing the mathematical relationship to identify one or more members of a sample catalyst set having a control characteristic within a desired range, contacting the identified sample catalyst with a reactant under conditions suitable for the formation of product, and recovering the product.

A flow field having an inflow/outflow interface is set as an analysis region, a fluid in the flow field is handled as an aggregate of a plurality of particles, and simulation is performed by using a molecular dynamics method. Here, a simulation method includes process of maintaining a temperature and a pressure in a heat bath at target values by compensating for changes in the temperature and the pressure in the heat bath with the passage of time in an analysis model in which the heat bath is connected to the inflow/outflow interface of the analysis region, and a particle is allowed to move between the heat bath and the analysis region.

A flow field having an inflow/outflow interface is set as an analysis region, a fluid in the flow field is handled as an aggregate of a plurality of particles, and simulation is performed by using a molecular dynamics method. Here, a simulation method includes process of maintaining a temperature and a pressure in a heat bath at target values by compensating for changes in the temperature and the pressure in the heat bath with the passage of time in an analysis model in which the heat bath is connected to the inflow/outflow interface of the analysis region, and a particle is allowed to move between the heat bath and the analysis region.

A method, which includes: extracting one or more calculation-target water molecules that influence at least interaction energy between the target molecule and some of the drug candidate molecules, but not the interaction energy between the target molecule and all of the drug candidate molecules; and calculating each interaction energy between the target molecule and each of the drug candidate molecules with only considering the one or more calculation-target water molecules as water molecules treated positively in a calculation of each interaction energy, and with considering the one or more calculation-target water molecules only in a calculation of interaction energy which the one or more calculation-target water molecules influence, wherein the method is a method for calculating interaction energy between the target molecule and the drug candidate molecules using a calculator.