We
extend our previous work (Luo, S.; Thachuk, M. J. Phys.
Chem. A
2021, 125, 64866497)
on determining conservative potentials for lattice-like, coarse-grain
(CG) mapping schemes to the case where the boundaries between different
spatial regions are not sharply defined but are fuzzy. In other words,
the system is divided into interpenetrating “subcells”
such that atomistic particles continuously change their memberships
as they move through space. This is done by using fuzzy switching
functions to define overlapping regions between subcells with fractional
particle occupations. In this case, a full mass matrix is required
to describe the system, and its off-diagonal elements are nonzero
and contribute to the CG potential. As the overlapping region increases
in size, we observe the mass distribution transitions from a discrete
spectrum, through an intermediate state, and finally to a continuous
Gaussian-like function. We interpret this as a quantitative measure
for signaling when a continuum-theory description of the system is
appropriate. Nonzero correlations among all CG variables are calculated
and are found to depend strongly on the degree of overlap. In particular,
those for the diagonal mass elements decrease in magnitude, and there
exists a specific value of the overlap for which the correlations
are zero. Other correlations are strong only when the overlap is quite
large, so there is a trade-off between the complexity of the interactions
in the system and the degree of fuzziness between the subcells. However,
if the number of particles in a subcell is large enough and the overlap
is moderate, then the CG potential is found to be well-approximated
by a generalized quadratic function. These results demonstrate the
transition between atomistic and continuum resolutions in a system
and have implications for designing CG schemes with mixed atomistic
and continuum character.