相关论文: CO2 packing polymorphism under confinement in cyli…

We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic…

Here we report on the translocation of folded polymers through nano-pores using molecular dynamic simulations. Two cases are studied; one in which a folded molecule unfolds upon passage and one in which the folding remains intact as the…

We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in…

A simple model of an active colloid consisting of dumbbell-shaped particles that cyclically change their length without propelling themselves is proposed and analyzed. At nanoscales, it represents an idealization for bacterial cytoplasm or…

Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…

Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water…

Force-induced deformations of a self-avoiding chain confined inside a cylindrical cavity, with diameter $D$, are probed using molecular dynamics simulations, scaling analysis, and analytical calculations. We obtain and confirm a simple…

We revisit the classical problem of the behavior of an isolated linear polymer chain in confined spaces, introducing the distinction between two different confinement regimes (the {\it weak} and the {\it strong} confinement regimes,…

The effect of strong confinement on the positional and orientational ordering is examined in a system of hard rectangular rods with length L and diameter D (L>D) using the Parsons-Lee modification of the second virial density functional…

We present the results of a quantitative study of the phase behavior of a model polymer chain with side spheres using two independent computer simulation techniques. We find that the mere addition of side spheres results in key…

Mechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major challenge for both artificial soft or solid…

For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a…

We describe calculations of the properties of quantum fluids inside nanotubes of various sizes. Very small radius ($R$) pores confine the gases to a line, so that a one-dimensional (1D) approximation is applicable; the low temperature…

We use a multiscale procedure to derive a simple continuum model of multiwalled carbon nanotubes that takes into account both strong covalent bonds within graphene layers and weak bonds between atoms in different layers. The model predicts…

Confining surfaces play crucial roles in dynamics, transport and order in many physical systems, but their effects on active matter, a broad class of dynamically self-organizing systems, are poorly understood. We investigate here the…

The effect of confinement on the phase behaviour and structure of fluids made of biaxial hard particles (cuboids) is examined theoretically by means of Onsager second-order virial theory in the limit where the long particle axes are frozen…

We investigate a behavior of a core-softened system in a thin slit pore (the width of the pore is equil to three diameters of the particles). In previous studies it was shown that strongly confined systems form crystalline phases which…

Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…

Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal…

To facilitate the transition of quantum effects from the controlled laboratory environment to practical real-world applications, there is a pressing need for scalable platforms. One promising strategy involves integrating thermal vapors…