相关论文: Phosphorus-based lubricant additives on iron with …
Marine ecosystem models are developed to understand and simulate the biogeochemical processes involved in marine ecosystems. Parekh, Follows and Boyle introduced the $PO_4$-$DOP$-$Fe$ model of the coupled phosphorus and iron cycles in 2005.…
The role of the polymer volume fraction, $\phi$, on steady state slippage and interfacial friction is investigated for a semi-dilute polystyrene solutions in diethyl phthalate in contact with two solid surfaces. Signicant slippage is…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
With the help of a simple two-dimensional model we simulate the tribological properties of a thin lubricant film consisting of linear (chain) molecules in the ordinary soft-lubricant regime. We find that friction generally increases with…
In the pursuit of sustainable lubricant materials, the conversion of common organic molecules into graphitic material has been recently shown to effectively reduce friction of metallic interfaces. Aromatic molecules are perfect candidates…
Emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes (OLEDs) for an increase of outcoupling efficiency of light. The origin of preferred orientation of emitting dipole of spherically…
We experimentally demonstrate how magnetic depolarization of velocity-selective optical pumping can be used to single out the collisional cusp kernel best describing spin and velocity relaxing collisions between potassium atoms and low…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Supramolecular chemistry protocols applied on surfaces offer compelling avenues for atomic scale control over organic-inorganic interface structures. In this approach, adsorbate-surface interactions and two-dimensional confinement can lead…
In this work, we present a computational study on the possibility of strain engineering in monolayer Black Phosphorus (black P) and Blue Phosphorus (blue P) based MOSFETs. The material properties like band structure, carrier effective…
Steric hindered frustrated Lewis pairs (FLPs) have been shown to activate hydrogen molecules, and their reactivity is strongly determined by the geometric parameters of the Lewis acid s and bases. A recent experimental study showed that…
We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…
Nanocomposite matrices of silver/poly(3-hexylthiophene) (P3HT) were prepared in ultrahigh vacuum through vapor-phase co-deposition. Change in microstructure, chemical nature and electronic properties with increasing filler (Ag) content were…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
The magnetic tetrapyrrole molecules (such as porphyrins and phthalocyanines) with an active transition metal atom in their centre are currently intensively studied as prosperous potential elements of devices for high-density information…
While obtaining theoretical predictions for dissipation during sliding motion is a difficult task, one regime that allows for analytical results is the so-called noncontact regime, where a probe is weakly interacting with the surface over…
Atomistic simulation was performed to study the mechanical properties of few layer graphene (FLG) in conjunction with monlayer graphene (MLG) under uniaxial elongation by systematically increasing the layer number from one to six. We found…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…