Molecular simulations of interfacial systems: challenges, applications and future perspectives
We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …
of interfacial systems. We give a detailed overview of the main techniques and major …
Instantaneous liquid interfaces
We describe and illustrate a simple procedure for identifying a liquid interface from atomic
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …
Disjoining pressure and the film-height-dependent surface tension of thin liquid films: New insight from capillary wave fluctuations
In this paper we review simulation and experimental studies of thermal capillary wave
fluctuations as an ideal means for probing the underlying disjoining pressure and surface …
fluctuations as an ideal means for probing the underlying disjoining pressure and surface …
The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces
We present a generalized version of the ITIM algorithm for the identification of interfacial
molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the …
molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the …
Difference in “supercooling” affinity between (acetamide+ Na/KSCN) deep eutectics: Reflections in the simulated anomalous motions of the constituents and solution …
Deep depression of freezing points of ionic amide deep eutectic solvents (DESs) is known to
exhibit a significant dependence on the identity of ions present in those systems and the …
exhibit a significant dependence on the identity of ions present in those systems and the …
Inverse solidification induced by active Janus particles
Crystals melt when thermal excitations or the concentration of defects in the lattice is
sufficiently high. Upon melting, the crystalline long‐range order vanishes, turning the solid to …
sufficiently high. Upon melting, the crystalline long‐range order vanishes, turning the solid to …
Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study
We investigate structural and dynamical properties of NaCl and KCl solution/n-decane
interfaces. We find that K+ and Cl− ions localize close to the interface and modify the …
interfaces. We find that K+ and Cl− ions localize close to the interface and modify the …
Radical tessellation of the packing of ternary mixtures of spheres
The packing of ternary mixtures of spheres with size ratios 24.4/11.6/6.4 is simulated by
means of the discrete element method. The packing structure is analyzed by the so called …
means of the discrete element method. The packing structure is analyzed by the so called …
[HTML][HTML] Heterogeneous thermal conductance of nanoparticle–fluid interfaces: An atomistic nodal approach
M Jiang, JD Olarte-Plata, F Bresme - The Journal of Chemical Physics, 2022 - pubs.aip.org
The Interfacial Thermal Conductance (ITC) is a fundamental property of materials and has
particular relevance at the nanoscale. The ITC quantifies the thermal resistance between …
particular relevance at the nanoscale. The ITC quantifies the thermal resistance between …
Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis
We investigate vapor bubble nucleation in metastable TIP4P/2005 water at negative
pressure via the Mean First Passage Time (MFPT) technique using the volume of the largest …
pressure via the Mean First Passage Time (MFPT) technique using the volume of the largest …