相关论文: On the applicability of density dependent effectiv…
Controlled assembly of single-crystal, colloidal maghemite nanoparticles is facilitated via a high-temperature polyol-based pathway. Structural characterization shows that size-tunable nanoclusters of 50 and 86 nm diameters (D), with high…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…
The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system…
We consider a binary system of small and large objects in the continuous space interacting via a non-negative potential. By integrating over the small objects, the effective interaction between the large ones becomes multi-body. We prove…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
We report on the construction of colloidal stars: 1 micrometer polystyrene beads grafted with a dense brush of 1 micrometer long and 10 nm wide semi-flexible filamentous viruses. The pair interaction potentials of colloidal stars are…
We present a coarse-graining strategy for reducing the number of particle species in mixtures to achieve a simpler system with higher diffusion while preserving the total particle number and characteristic dynamic features. As a system of…
We present a theory of effective electrostatic interactions in polydisperse suspensions of charged macroions, generalizing to mixtures a theory previously developed for monodisperse suspensions. Combining linear response theory with a…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
The unsolved problem of determining which densities are ground state densities of an interacting electron system in some external potential is important to the foundations of density functional theory. A coarse-grained version of this…
We develop a dynamical density functional theory based model for the drying of colloidal films on planar surfaces. We consider mixtures of two different sizes of hard-sphere colloids. Depending on the solvent evaporation rate and the…
Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and…
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…