A method for managing flow of particles into an array of pairwise-point-interaction-module includes receiving a first set of particles into a first queue. The first set is a proper subset of a second set of particles that comprises all particles that are to be passed into an array of pairwise-point-interaction-modules during a current time period. Prior to having received all particles from the second set, particles from the first set are allowed to pass from the first queue into the array.

Computer-implemented methods may include accessing a multi-dimensional embedding space that supports relating embeddings of molecules to predicted values of a given property of the molecules. The method may also include identifying one or more points of interest within the embedding space based on the predicted values. Each of the one or more points of interest may include a set of coordinate values within the multi-dimensional embedding space and may be associated with a corresponding predicted value of the given property. The method may further include generating, for each of the one or more points of interest, a structural representation of a molecule by transforming the set of coordinate values included in the point of interest using a decoder network. The method may include outputting a result that identifies, for each of the one or more points of interest, the structural representation of the molecule corresponding to the point of interest.

A method of determining a property of a system, the system including at least one molecule in a solvent, comprises: generating a quantum model of the 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 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 system.

A method of determining a property of a system, the system including at least one molecule in a solvent, comprises: generating a quantum model of the 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 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 system.

A method, apparatus and system is provided for assessing risk for well completion, comprising: obtaining, using an input interface, a Below Rotary Table hours and a plurality of well-field parameters for one or more planned runs, determining, using at least one processor, one or more non-productive time values that correspond to the one or more planned runs based upon the well-field parameters, developing, using at least one processor, a non-productive time distribution and a Below Rotary Table distribution via one or more Monte Carlo trials; and outputting, using a graphic display, a risk transfer model results based on a total BRT hours from the Below Rotary Table and the non-productive time distribution produced from the one or more Monte Carlo trials.

A method and system for detecting an amount of shale oil based on an occurrence state, wherein an occurrence-state-based shale oil quantification model is established in accordance with a kerogen swelled amount, an amount of kerogen absorbed oil, an amount of free oil in an organic pore, an amount of adsorbed oil by an inorganic mineral and an amount of free oil in an inorganic pore, and detects an amount of shale oil is detected in accordance with the occurrence-state-based shale oil quantification model, such that the accuracy of the evaluation of shale oil mobility is improved.

A method and system for detecting an amount of shale oil based on an occurrence state, wherein an occurrence-state-based shale oil quantification model is established in accordance with a kerogen swelled amount, an amount of kerogen absorbed oil, an amount of free oil in an organic pore, an amount of adsorbed oil by an inorganic mineral and an amount of free oil in an inorganic pore, and detects an amount of shale oil is detected in accordance with the occurrence-state-based shale oil quantification model, such that the accuracy of the evaluation of shale oil mobility is improved.

A method and system for quantitatively evaluating kerogen swelling oil in shale is provided. The method includes: establishing different types of kerogen molecular models, and loading each of the kerogen molecular models into a graphene slit-type pore composed of a lamellar structure; performing energy minimization (EM), relaxation and annealing to obtain a kerogen slit-type pore; loading a shale oil molecule into the kerogen slit-type pore to obtain an initial model of swelling and adsorption of shale oil in kerogen; assigning a value to a force field of the shale oil molecule and the kerogen molecule in the swelling and adsorption model to obtain a density of the kerogen and the shale oil; plotting a density curve of the kerogen and the shale oil; calculating kerogen swelling oil mass; determining per-unit kerogen swelling oil mass; and determining the kerogen swelling oil mass in different evolution stages.

A method of calculating an electronic state of a material by using a calculation device, wherein the calculation device sets a set containing, as elements, a plurality of operation models, where each of operation models provides an approximate solution to the electronic state of the material, determines an optimized operation model that are close in distance in a space formed by the set while defining a direction in which the calculated self-consistent solutions of the effective Hamiltonian of an electron system continuously change, evaluates a variational energy of the electron system by the self-consistent solution, updates the operation model so that the evaluated variational energy approaches an energy of an exact solution to be calculated and further, so that the variational energy forms a monotonically decreasing convex function, and calculates the exact solution of the electronic state from one or a plurality of variational energy series.

A process comprises polymerizing an olefin monomer in a loop reactor in the presence of a catalyst and a diluent, and producing a slurry comprising solid particulate olefin polymer and diluent. The Biot number is maintained at or below about 3.0 within the loop reactor during the polymerizing process. The slurry in the loop reactor forms a slurry film having a film coefficient along an inner surface of the reactor wall, and the film coefficient is less than about 500 BTU.Math.hr.sup.−1.Math.ft.sup.−2.Math.° F..sup.−1.