Results 11 to 20 of about 1,314,905 (219)

Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties

open access: yesEntropy, 2021
Our intention is to provide easy methods for estimating entropy and chemical potentials for gas phase reactions. Clausius’ virial theorem set a basis for relating kinetic energy in a body of independent material particles to its potential energy ...
Ivan R. Kennedy, Migdat Hodzic
doaj   +1 more source

The Matter of Time

open access: yesEntropy, 2021
About a century ago, in the spirit of ancient atomism, the quantum of light was renamed the photon to suggest that it is the fundamental element of everything. Since the photon carries energy in its period of time, a flux of photons inexorably embodies a
Arto Annila
doaj   +1 more source

The Effect of the Protein Synthesis Entropy Reduction on the Cell Size Regulation and Division Size of Unicellular Organisms

open access: yesEntropy, 2022
The underlying mechanism determining the size of a particular cell is one of the fundamental unknowns in cell biology. Here, using a new approach that could be used for most of unicellular species, we show that the protein synthesis and cell size are ...
Mohammad Razavi   +2 more
doaj   +1 more source

Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions

open access: yesEntropy, 2021
We prove that, within the class of pair potential Hamiltonians, the excess entropy is a universal, temperature-independent functional of the density and pair correlation function. This result extends Henderson’s theorem, which states that the free energy
Donald M. Nicholson   +4 more
doaj   +1 more source

Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy

open access: yesStructural Dynamics, 2019
Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics.
Khadijeh Khalili   +5 more
doaj   +1 more source

Thermodynamic Integration in 3n Dimensions Without Biases or Alchemy for Protein Interactions

open access: yesFrontiers in Physics, 2020
Thermodynamic integration (TI), a powerful formalism for computing Gibbs free energy, has been implemented for many biophysical processes with alchemical schemes that require delicate human efforts to choose/design biasing potentials for sampling the ...
Liao Y. Chen
doaj   +1 more source

Molecular simulation of rapid translocation of cholesterol, diacylglycerol, and ceramide in model raft and nonraft membranes

open access: yesJournal of Lipid Research, 2012
The translocation of lipids across membranes (flip-flop) is an important biological process. Slow exchange on a physiological timescale allows the creation of asymmetric distributions of lipids across cellular membranes.
W. F. Drew Bennett, D. Peter Tieleman
doaj   +1 more source

Cluster expansion for the description of condensed state: crystalline cell approach

open access: yesCondensed Matter Physics, 2018
A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter.
G.S. Bokun, M.F. Holovko
doaj   +1 more source

Construction and Numerical Realization of a Magnetization Model for a Magnetostrictive Actuator Based on a Free Energy Hysteresis Model

open access: yesApplied Sciences, 2019
Giant magnetostrictive actuators (GMA) driven by giant magnetostrictive material (GMM) has some advantages such as a large strain, high precision, large driving force, fast response, high reliability, and so on, and it has become the research hotspot in ...
Zhen Yu   +4 more
doaj   +1 more source

The growth of maize seedlings as function of free energy and redox potential [PDF]

open access: yesJournal of Agricultural Sciences (Belgrade), 2010
The difference in the growth of maize seedlings originating from seeds injured by accelerated ageing, as well as those altered by restoring with low 2,4-D (2,4-dichlorophenoxyacetic acid) concentrations was examined, from the point of view of free ...
Dragičević Vesna D.   +2 more
doaj   +1 more source

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