Herein, the application of Carnahan-Starling-vdW-β equation of state (EoS) for 13 refrigerant fluids was investigated. The EoS could predict the saturated liquid densities of these refrigerants over the temperature range of 100-400 K and pressures from zero up to187 MPa with the average absolute deviations of 2.66%. The accuracy of Carnahan-Starling-vdW-β EoS in liquid density prediction was al...

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed st...

Two-dimensional (2D) heterostructures hold the promise for future atomically thin electronics and optoelectronics because of their diverse functionalities. Although heterostructures consisting of different 2D materials with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) epitaxy, constructing heterostructures from layered semiconduct...

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for shortand intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCANþrVV10 is the only vd...

Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic ima...

The interplay between electrostatic and van der Waals (vdW) interactions in porphyrin-C60 dyads is still under debate despite its importance in influencing the structural characteristics of such complexes considered for various applications in molecular photovoltaics. In this article, we sample the conformational space of a porphyrin-C60 dyad using Car-Parrinello molecular dynamics simulations ...

The fundamental understanding of molecule-surface reactions is of great importance to heterogeneous catalysis, motivating many theoretical and experimental studies. Even though much attention has been dedicated to the dissociative chemisorption of N2 on tungsten surfaces, none of the existing theoretical models has been able to quantitatively reproduce experimental reaction probabilities for th...

We report a new method for measuring vacuum pressures using Van der Waals (VDW) interactions between reduced graphene oxide (RGO) sheets. For this purpose, we utilized a reaction-based self-assembly process to fabricate various intercalated RGO (i-RGO) films, and monitored their electrical behavior with changing pressure and temperature. Pumping to remove gas from a vacuum chamber produced a de...

Epitaxial van der Waals (vdW) heterostructures of organic and layered materials are demonstrated to create high-performance organic electronic devices. High-quality rubrene films with large single-crystalline domains are grown on h-BN dielectric layers via vdW epitaxy. In addition, high carrier mobility comparable to free-standing single-crystal counterparts is achieved by forming interfacial e...