“Designer pair statistics of disordered many-particle systems with novel properties” is Published in The Journal of Chemical Physics

Categories News Date/Time Author

Read the full paper: here
Link to the journal: here

The knowledge of exact analytical functional forms for the pair correlation function \(g_2(r)\) and its corresponding structure factor \(S(k)\) of disordered many-particle systems is limited. For fundamental and practical reasons, it is highly desirable to add to the existing database of analytical functional forms for such pair statistics. Here, we design a plethora of such pair functions in direct and Fourier spaces across the first three Euclidean space dimensions that are realizable by diverse many-particle systems with varying degrees of correlated disorder across length scales, spanning a wide spectrum of hyperuniform, typical nonhyperuniform, and antihyperuniform ones. This is accomplished by utilizing an efficient inverse algorithm that determines equilibrium states with up to pair interactions at positive temperatures that precisely match targeted forms for both \(g_2(r)\) and \(S(k)\). Among other results, we realize an example with the strongest hyperuniform property among known positive-temperature equilibrium states, critical-point systems (implying unusual 1D systems with phase transitions) that are not in the Ising universality class, systems that attain self-similar pair statistics under Fourier transformation, and an experimentally feasible polymer model. We show that our pair functions enable one to achieve many-particle systems with a wide range of translational order and self-diffusion coefficients \(\mathcal{D}\), which are inversely related to one another. One can design other realizable pair statistics via linear combinations of our functions or by applying our inverse procedure to other desirable functional forms. Our approach facilitates the inverse design of materials with desirable physical and chemical properties by tuning their pair statistics.