multipole_mie_combining_rules¶
Description
MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions
Handles the primary functions
Functions
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Calculation of nondimensionalized cross-interaction potential from multipole moments. |
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Calculation of terms for nondimensionalized cross-interaction potential from multipole moments. |
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Calculation of array for nondimensionalized distance array. |
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Calculate cross-interaction energy parameter from self-interaction parameters and cross-interaction attractive exponent using from scaling with vdW attraction parameter |
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Calculates cross-interaction exponents from cross interaction energy parameter |
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Calculate cross-interaction repulsive exponent from cross interaction attractive exponent and Mie ‘vdW like’ interaction parameter. |
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Calculation of attractive Mie potential. |
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Calculation of repulsive Mie potential. |
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Calculation of polarizability for beads in the provided library that do not have one calculated. |
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Calculation of self-interaction parameters for the Mie potential from multipole moments. |
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Calculation of self-interaction potential using extended multipole expression, either with or without dimensions |
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The various multipole interactions take place at various orders of distances, ranging from r^(-4) to r^(-10) by orders of 2. |
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Obtain instructions for systems used in calculation. |
Calculate and output the cross-interaction energy parameter for the provided dictionary of beads utilizing the Mie potential, using the Analytical (i.e. |
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Calculate and output the cross-interaction parameters for the provided dictionary of beads utilizing the Mie potential. |
Calculation of nondimensionalized cross-interaction parameter for the Mie potential. |
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Calculation of polarizability by fitting the sum of multipole potentials to attractive term of Mie potential. |
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Obtain instructions for systems used in calculation. |
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Calculate the log of the attractive term of the Mie potential. |
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Calculate basic mixed parameters, where the energy parameter is calculated with the geometric mean |
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Calculate the integral of the attractive term in the Mie potential from the given minimum value to infinity. |
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Calculate Mie potential minimum of potential well. |
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Calculate the integral of the multipole potential from a given minimum to infinity. |
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Calculate partial derivative with respect to multipole moments. |
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Calculate partial derivative with respect to multipole moments. |
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Calculation prefactor for Mie potential: \(C_{Mie}=\lambda_r/(\lambda_r-\lambda_a) (\lambda_r/\lambda_a)^{\lambda_a/(\lambda_r-\lambda_a)}\) |
Calculation of nondimensionalized cross-interaction potential from multipole moments. |
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Calculation of polarizability from multipole moments using explicit integral method. |
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If polarizability doesn’t provide a good fit between multipole potential and Mie potential, use estimated polarizability to suggest a different attractive exponent and energy parameter. |