相关论文: Interfaces of Propylene Carbonate
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists…
We present the high pressure dielectric spectroscopy (up to 4.2 GPa) and ultrasonic study (up to 1.7 GPa) of liquid and glassy propylene carbonate (PC). Both of the methods provide complementary pictures of the glass transition in PC under…
We present computer simulations of the vapour-nematic interface of the Gay-Berne model. We considered situations which correspond to either prolate or oblate molecules. We determine the anchoring of the nematic phase and correlate it with…
Nanopapers based on graphene and related materials were recently proposed for application in heat spreader applications. To overcome typical limitations in brittleness of such materials, this work addressed the combination of graphite…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The interaction of interfacial water with graphitic carbon at the atomic scale is studied as a function of the hydrophobicity of epitaxial graphene. High resolution X-ray reflectivity shows that the graphene-water contact angle is…
We investigate the optoelectronic response of a graphene interface junction, formed with bilayer and single-layer graphene, by photocurrent (PC) microscopy. We measure the polarity and amplitude of the PC while varying the Fermi level by…
An interface-resolved simulation of the combustion of a fuel droplet suspended in normal gravity is presented in this work, followed by an extensive analysis on the physical aspects involved. The modeling is based on DropletSMOKE++, a…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
The dynamic susceptibility of propylene carbonate in the moderately viscous regime above $T_{\rm c}$ is reinvestigated by incoherent neutron and depolarised light scattering, and compared to dielectric loss and solvation response. Depending…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
2D conjugated polyphthalocyanines can be obtained as two distinctly different types of material with specific molecular structures and different morphological properties. It was believed that the temperature is the key factor affecting the…
Molecular dynamics simulation is used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…