相关论文: Nanothermodynamic description and molecular simula…
The motion of a fluid induced by thermal gradients in the absence of driving forces is known as thermo-osmosis. The physical explanation of this phenomenon stems from the emergence of gradients in the tangential pressure due to the presence…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
Thermodynamics makes definite predictions about the thermal behavior of macroscopic systems in and out of equilibrium. Statistical mechanics aims to derive this behavior from the dynamics and statistics of the atoms and molecules making up…
Accurate prediction of interfacial slip in nanoscale channels is required by many microfluidic applications. Existing hydrodynamic solutions based on Maxwellian boundary conditions include an empirical parameter that depends on material…
We study the low temperature properties of a helium-4 fluid confined in nanopores, using large-scale Quantum Monte Carlo simulations with realistic He-He and He-pore interactions. In the narrow-pore limit, the system can be described by the…
Developing the non-equilibrium thermodynamics of friction is required for systematic design of low friction surfaces for a broad range of technological applications. Intuitively, the thermodynamic work done by a material sliding along a…
We present a study of self-driven flow dynamics at the liquid-gas interface within nanofluidic pores, devoid of any external driving forces. The investigation centres on the Rayleigh-Taylor instability phenomena occurring in sub-100…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
Recent experimental and computational studies have demonstrated that nanoconfinement profoundly alters the phase behavior of water, facilitating complex phase transitions at pressures and temperatures far lower than typically observed in…
We study by molecular dynamics simulations the thermodynamics of an anomalous fluid confined in a slit pore with one wall structured and attractive and another unstructured and repulsive. We find that the phase diagram of the homogeneous…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
We consider a model fluid with long-ranged, dispersion interparticle potentials confined between competing parallel walls. One wall is solvophilic and would be completely wet at bulk liquid-gas coexistence while the other is solvophobic and…
The statistical-mechanical study of the equilibrium properties of fluids, starting from the knowledge of the interparticle interaction potential, is essential to understand the role that microscopic interaction between individual particles…
We study a system of few colloids confined in a small spherical cavity by event driven molecular dynamics simulations in the canonical ensemble. The colloidal particles interact through a short range square-well potential, which takes into…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
Recent theoretical research on the fundamentals of statistical mechanics has led to a remarkable discovery [2-4]: with a locally nonchaotic energy barrier, a macroscopic system may produce useful work in a cycle by absorbing heat from a…
Many advanced quantum techniques feature non-Gaussian dynamics, and the ability to manipulate the system in that domain is the next-stage in many experiments. One example of meaningful non-Gaussian dynamics is that of a double-well…
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
We use mesoscopic non-equilibrium thermodynamics theory to describe RNA unfolding under tension. The theory introduces reaction coordinates, characterizing a continuum of states for each bond in the molecule. The unfolding considered is so…