Impact of Molecular Electrostatics on Field-Coupled Nanocomputing and Quantum-Dot Cellular Automata Circuits

The molecular Field-Coupled Nanocomputing (FCN) is a promising implementation of the Quantum-dot Cellular Automata (QCA) paradigm for future low-power digital electronics. However, most of the literature assumes all the QCA devices as possible molecular FCN devices, ignoring the molecular physics. Indeed, the electrostatic molecular characteristics play a relevant role in the interaction and consequently influence the functioning of the circuits. In this work, by considering three reference molecular species, namely neutral, oxidized, and zwitterionic, we analyze the fundamental devices, aiming to clarify how molecule physics impacts architectural behavior. We thus examine through energy analysis the fundamental cell-to-cell interactions involved in the layouts. Additionally, we simulate a set of circuits using two available simulators: SCERPA and QCADesigner. In fact, ignoring the molecular characteristics and assuming the molecules copying the QCA behavior lead to controversial molecular circuit proposals. This work demonstrates the importance of considering the molecular type during the design process, thus declaring the simulators working scope and facilitating the assessment of molecular FCN as a possible candidate for future digital electronics.

Application of ESI FT-ICR MS to Study Kraft Lignin Modification by the Exoenzymes of the White Rot Basidiomycete Fungus TrametesHirsutaLE-BIN 072

Trameteshirsuta is a wood rotting fungus that possesses a vast array of lignin degrading enzymes, including7 laccases, 7 ligninolyticmanganese peroxidases, 9 lignin peroxidases and 2 versatile peroxidases. In this study,electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS)was used to examine kraft lignin modification by the enzymatic system of this fungus.The observed pattern of lignin modification suggested that before the 6th day of cultivation,the fungal enzymatic system tended to degrade more oxidized moleculesand, hence, less recalcitrant molecules, with the production of hard-to-modify reduced molecular species. At some point after the 6th day of cultivation,the fungal enzymatic system tended to degrade more oxidized moleculesand, hence, less recalcitrant molecules, with the production of hard-to-modify reduced molecular species. At some point after the 6th day of cultivation,the fungus started to degrade less oxidized, more recalcitrant, compounds, converting them into the more oxidized forms. The altered pattern of lignin modification enabled changes in the fungal enzymatic system. These changes were further attributed to the appearance of the particular ligninolyticmanganese peroxides enzyme(MnP7), which was added by the fungus to the mixture of enzymes that had already been secreted (VP2 and MnP5). Keywords: wood rotting fungi, kraft lignin, mass spectrometry, peroxidases

Effect of lubricants on the rotational transmission between solid-state gears

Lubricants are widely used in macroscopic mechanical systems to reduce friction and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond solid-state gears at the nanoscale immersed in different lubricant molecules and perform classical MD simulations to investigate the rotational transmission of motion. We find that lubricants can help to synchronize the rotational transmission between gears regardless of the molecular species and the center-of-mass distance. Moreover, the influence of the angular velocity of the driving gear is investigated and shown to be related to the bond formation process between gears.

Quantum fidelity susceptibility in excited state quantum phase transitions: application to the bending spectra of nonrigid molecules

We characterize excited state quantum phase transitions in the two dimensional limit of the vibron model with the quantum fidelity susceptibility, comparing the obtained results with the information provided by the participation ratio. As an application, we locate the eigenstate closest to the barrier to linearity and determine the linear or bent character of the different overtones for particular bending modes of six molecular species. We perform a fit and use the optimized eigenvalues and eigenstates in three cases and make use of recently published results for the other three cases.

Electronic energy levels of porphyrins are influenced by the local chemical environment

Self-assembled islands of 5,10,15,20-tetrakis(pentafluoro-phenyl)porphyrin (2HTFPP) on Au(111) contain two bistable molecular species that differ by shifted electronic energy levels.

Long-lived humans have a unique plasma sphingolipidome

A species-specific lipidome profile is an inherent feature linked to longevity in the animal kingdom. However, there is a lack of lipidomic studies on human longevity. Here we use mass spectrometry based lipidomics to detect and quantify 151 sphingolipid molecular species and use these to define a phenotype of healthy humans with exceptional lifespan. Our results demonstrate that this profile specifically comprises a higher content of complex glycosphingolipids (hexosylceramides and gangliosides), and lower levels of ceramide species from the de novo pathway, sphingomyelin and sulfatide; while for ceramide-derived signaling compounds, their content remains unchanged. Our findings suggest that structural glycosphingolipids may be more relevant to achieve the centenarian condition than signaling sphingolipids.