Search results for "Potential"
showing 10 items of 3348 documents
A note on the uniqueness result for the inverse Henderson problem
2019
The inverse Henderson problem of statistical mechanics is the theoretical foundation for many bottom-up coarse-graining techniques for the numerical simulation of complex soft matter physics. This inverse problem concerns classical particles in continuous space which interact according to a pair potential depending on the distance of the particles. Roughly stated, it asks for the interaction potential given the equilibrium pair correlation function of the system. In 1974, Henderson proved that this potential is uniquely determined in a canonical ensemble and he claimed the same result for the thermodynamical limit of the physical system. Here, we provide a rigorous proof of a slightly more …
The growth of charged platelets.
2014
Growth models of charged nanoplatelets are investigated with Monte Carlo simulations and simple theory. In a first model, 2-dimensional simulations in the canonical ensemble are used to demonstrate that the growth of a single weakly charged platelet could be limited by its own internal repulsion. The short range attractive interaction in the crystal is modeled with a square well potential while the electrostatic interactions are described with a screened Coulomb potential. The qualitative behavior of this case can also be described by simply balancing the attractive crystal energy with the screened Coulomb repulsion between the crystal sites. This repulsion is a free energy term dominated b…
Rate Theory for Electrocatalytic Systems: Fixed Potential Formulation for General, Electron Transfer, and Proton-Coupled Electron Transfer Reactions
2019
Atomistic modeling of electrocatalytic reactions is most naturally conducted within the grand canonical ensemble (GCE) which enables fixed chemical potential calculations. While GCE has been widely adopted for modeling electrochemical and electrocatalytic thermodynamics, the electrochemical reaction rate theory within GCE is lacking. Molecular and condensed phase rate theories are formulated within microcanonical and canonical ensembles, respectively, but electrocatalytic systems described within the GCE require extension of the conventionally used rate theories for computation reaction rates at fixed electrode potentials. In this work, rate theories from (micro) canonical ensemble are gene…
Unified Rate Theory of Electrochemistry and Electrocatalysis: Fixed Potential Formulation for General, Electron Transfer, and Proton-Coupled Electron…
2019
Atomistic modeling of electrocatalytic reactions is most naturally conducted within the grand canonical ensemble (GCE) which enables fixed chemical potential calculations. While GCE has been widely adopted for modeling electrochemical and electrocatalytic thermodynamics, the electrochemical reaction rate theory within GCE is lacking. Molecular and condensed phase rate theories are formulated within microcanonical and canonical ensembles, respectively, but electrocatalytic systems described within the GCE require extension of the conventionally used rate theories for computation reaction rates at fixed electrode potentials. In this work, rate theories from (micro)canonical ensemble are gener…
Grapevine physiological response to row orientation-induced spatial radiation and microclimate changes
2020
Terroir factors and vineyard practices largely determine canopy and root system functioning. In this study, changes in soil conditions, multi-level (vertical, horizontal) light interception (quantitative, photographic, schematic, 3D modelled), leaf water potential and photosynthetic activity were measured during the grape ripening period on NS, EW, NE-SW, and NW-SE orientated (Southern Hemisphere) vertically trellised Shiraz grapevine canopies. It was hypothesised that the spatial radiation interception angle and radiation distribution of differently orientated and vertically trained grapevine rows would affect soil conditions and vine physiological activity. Soil water content showed an in…
A Case of Follicular Tumor of Uncertain Malignant Potential (FT-UMP) with Glomeruloid Features Showing Capsular Mucinous Degeneration
2021
The most recent revision of the World Health Organization (WHO) Classification of Tumours of Endocrine Organs introduced a new variant of follicular thyroid carcinoma (FTC). It is characterized by a “glomeruloid” architectural pattern of growth. We present a case of follicular tumor with glomeruloid features, with Alcian Blue positive mucinous stromal degeneration in foci of questionable capsular microinvasion. At our knowledge, this the second case of glomeruloid follicular tumor in the literature and the first case in which Alcian Blue staining was used to investigate capsular invasion. Moreover, RAS mutation further supports that this is a variant of follicular tumor with uncertain malig…
Tetanus Toxin Inhibits Neuroexocytosis Even When Its Zn2+-dependent Protease Activity Is Removed
1995
Tetanus toxin (TeTX) is a dichain protein that blocks neuroexocytosis, an action attributed previously to Zn(2+)-dependent proteolysis of synaptobrevin (Sbr) by its light chain (LC). Herein, its cleavage of Sbr in rat cerebrocortical synaptosomes was shown to be minimized by captopril, an inhibitor of certain metalloendoproteases, whereas this agent only marginally antagonized the inhibition of noradrenaline release, implicating a second action of the toxin. This hypothesis was proven by preparing three mutants (H233A, E234A, H237A) of the LC lacking the ability to cleave Sbr and reconstituting them with native heavy chain. The resultant dichains were found to block synaptosomal transmitter…
Comparative responses of ‘Gala’ and ‘Fuji’ apple trees to deficit irrigation: Placement versus volume effects
2012
Aims: Climate, soil water potential (SWP), leaf relative water content (RWC), stomatal conductance (gs), fruit and shoot growth, and carbohydrate levels were monitored during the 2008 and 2009 growing seasons to study the responses of 'Gala' and 'Fuji' apple trees to irrigation placement or volume. Methods: Three irrigation treatments were imposed, conventional irrigation (CI), partial root-zone drying (PRD, 50% of CI water on one side of the root-zone, which was alternated periodically), and continuous deficit irrigation (DI, 50% of CI water on both sides of the root-zone). Results: After each irrigation season, DI generated twice the soil water deficit (SWDint) than PRD (average of dry an…
Mapping the network of pathways of CO diffusion in myoglobin.
2010
The pathways of diffusion of a CO molecule inside a myoglobin protein and toward the solvent are investigated. Specifically, the three-dimensional potential of mean force (PMF or free energy) of the CO molecule position inside the protein is calculated by using the single-sweep method in concert with fully resolved atomistic simulations in explicit solvent. The results are interpreted under the assumption that the diffusion of the ligand can be modeled as a navigation on the PMF in which the ligand hops between the PMF local minima following the minimum free energy paths (MFEPs) with rates set by the free energy barriers that need to be crossed. Here, all the local minima of the PMF, the MF…
Menaquinone-dependent succinate dehydrogenase of bacteria catalyzes reversed electron transport driven by the proton potential.
1998
Succinate dehydrogenases from bacteria and archaea using menaquinone (MK) as an electron acceptor (succinate/menaquinone oxidoreductases) contain, or are predicted to contain, two heme-B groups in the membrane-anchoring protein(s), located close to opposite sides of the membrane. All succinate/ubiquinone oxidoreductases, however, contain only one heme-B molecule. In Bacillus subtilis and other bacteria that use MK as the respiratory quinone, the succinate oxidase activity (succinate-->O2), and the succinate/menaquinone oxidoreductase activity were specifically inhibited by uncoupler (CCCP, carbonyl cyanide m-chlorophenylhydrazone) or by agents dissipating the membrane potential (valinomycin…