Since its introduction in early 1990s, bulk-heterojunction organic photovoltaic solar cell (BHJ-OPV) has promised high-efficiency at ultra-low cost and weight, with potential for nontraditional applications such as building-integrated PV. There is a widespread presumption, however, that the complexity of morphology makes carrier transport in OPV irreducibly complicated, and possibly, beyond pre...

The chain carrier index (CCI), defined as the ratio of the bond dissociation free energies (BDFE) of corresponding chain carrier halides and hydrides, is proposed as a measure of the thermodynamic efficiency of chain carriers for radical dehalogenation. The larger this value is relative to the corresponding value of the organic substrate, the more thermodynamically efficient the process. The ch...

We discuss the thermoelectric (TE) transport in billiard systems of interacting particles, coupled to stochastic particle reservoirs. Recently in [1], analytical exact expressions for the TE transport of noninteracting gases of polyatomic molecules were obtained, and a novel microscopic mechanism for the increase of thermoelectric efficiency described. After briefly reviewing the derivation of ...

The two-phase thermodynamic (2PT) model is generalized to determine the thermodynamic properties of mixtures. In this method, the vibrational density of states (DoS), obtained from the Fourier transform of the velocity autocorrelation function, and quantum statistics are combined to determine the entropy and free energy from the trajectory of a molecular dynamics simulation. In particular, the ...

Nowadays, centrifugal compressors are commonly used in the oil and gas industry, particularly in the energy transmission facilities just like a gas pipeline stations. Therefore, these machines with different operational circumstances and thermodynamic characteristics are to be exploited according to the operational necessities. Generally, the most important operational parameters of a gas pipel...

The human immunodeficiency virus (HIV) requires a programmed -1 ribosomal frameshift for Pol gene expression. The HIV frameshift site consists of a heptanucleotide slippery sequence (UUUUUUA) followed by a spacer region and a downstream RNA stem-loop structure. Here we investigate the role of the RNA structure in promoting the -1 frameshift. The stem-loop was systematically altered to decouple ...

Thermodynamics is a highly successful macroscopic theory widely used across the natural sciences and for the construction of everyday devices, from car engines to solar cells. With thermodynamics predating quantum theory, research now aims to uncover the thermodynamic laws that govern finite size systems which may in addition host quantum effects. Recent theoretical breakthroughs include the ch...

The two-phase thermodynamic (2PT) model is generalized to determine the thermodynamic properties of mixtures. In this method, the vibrational density of states (DoS), obtained from the Fourier transform of the velocity autocorrelation function, and quantum statistics are combined to determine the entropy and free energy from the trajectory of a molecular dynamics simulation. In particular, the ...