Related papers: On a mechanism low-pressure insertion of chain mol…
We present a simple mechanism for intra-molecular refrigeration, where parts of a molecule are actively cooled below the environmental temperature. We discuss the potential role and applications of such a mechanism in biology, in particular…
Compression aims to reduce the size of an input, while maintaining its relevant properties. For multi-parameter persistent homology, compression is a necessary step in any computational pipeline, since standard constructions lead to large…
In this work, we investigate thermodynamic properties of the one-dimensional (1D) spin-crossover molecular chain being a subject of a constant external pressure. Effective compressible degenerate Ising model is used as a theoretical…
Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…
Diverse processes -- e.g., environmental pollution, groundwater remediation, oil recovery, filtration, and drug delivery -- involve the transport of colloidal particles in porous media. Using confocal microscopy, we directly visualize this…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Biomolecular condensates help organize the cell cytoplasm and nucleoplasm into spatial compartments with different chemical compositions. A key feature of such compositional patterning is the local enrichment of enzymatically active…
Within microcentrifuge devices, a microfluidic vortex separates larger particles from a heterogeneous suspension using inertial migration, a phenomenon that causes particles to migrate across streamlines. The ability to selectively capture…
Cholesteric liquid crystals can exhibit spatial patterns in molecular alignment at interfaces that can be exploited for particle assembly. These patterns emerge from the competition between bulk and surface energies, tunable with the system…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
Solutes added to solutions often dramatically impact molecular processes ranging from the suspension or precipitation of colloids to biomolecular associations and protein folding. Here we revisit the origins of the effective attractive…
The aging phenomena occurring in the course of cycling processes in the insertion host-guest compounds are discussed in the framework of a simple model. It takes into account two types of effects. One can be attributed to modifications of…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable discrete stochastic site-binding models. It is shown that the interaction potential between molecules and the channel has a strong effect…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
The diffusion of small molecular penetrants through polymeric materials represents an important fundamental problem, relevant to the design of materials for applications such as coatings and membranes. Polymer networks hold promise in these…
The settling of colloidal particles with short-ranged attractions is investigated via highly resolved immersed boundary simulations. At modest volume fractions, we show that inter-colloid attractions lead to clustering that reduces the…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
Film flow through networks of corners and capillary bridges can establish connections between seemingly isolated clusters during drainage in porous media. Coupled with drainage through the bulk of pores and throats, the flow through these…