Field-theoretic simulations beyond δ-interactions: Overcoming the inverse potential problem in auxiliary field models
- Journal Article
Rights / licenseCreative Commons Attribution 4.0 International
Modern field-theoretic simulations of complex fluids and polymers are constructed around a particle-to-field transformation that brings an inverse potential u−1 in the model equations. This has restricted the application of the framework to systems characterized by relatively simple pairwise interatomic interactions; for example, excluded volume effects are treated through the use of δ-function interactions. In this study, we first review available nonbonded pair interactions in field-theoretic models and propose a classification. Then, we outline the inverse potential problem and present an alternative approach on the basis of a saddle-point approximation, enabling the use of a richer set of pair interaction functions. We test our approach by using as an example the Morse potential, which finds extensive applications in particle-based simulations, and we calibrate u−1 with results from a molecular dynamics simulation. The u−1 thus obtained is consistent with the field-theoretic model equations, and when used in stand-alone self-consistent field simulations, it produces the correct fluid structure starting from a random initial state of the density field. Show more
Journal / seriesThe Journal of Chemical Physics
Pages / Article No.
PublisherAmerican Institute of Physics
Organisational unit03359 - Oettinger, Christian (emeritus) / Oettinger, Christian (emeritus)
03510 - Pratsinis, Sotiris E. / Pratsinis, Sotiris E.
721027 - Formulations and Computational Engineering (SBFI)
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