Latest News for: thermodynamic free energy

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Advanced sampling method can track dynamic evolution of protein folding

Phys Dot Org 01 Nov 2024
Adaptive CVgen is an advanced adaptive sampling technique developed to preserve the free energy landscape of molecular systems in simulations, allowing for accurate capturing of both thermodynamic and dynamic details ... More information ... DOI ... Citation.
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Album Of The Week: Dummy Free Energy

Stereogum 03 Sep 2024
But Dummy had bigger things in mind, and they accomplish those things on Free Energy, a great leap of a sophomore album. The title of Free Energy is not a reference to the fun neo-classic rock band that once recorded for DFA ... Free Energy by Dummy.
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A method to compute the R�nyi entanglement entropy in auxiliary-field quantum Monte Carlo simulations

Phys Dot Org 28 Mar 2024
Essentially, this method identifies the Rényi EE with a free-energy difference between two different fermion ensembles. "As an example, free-energy differences tell you whether proteins will ...
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Combining atomistic simulations and machine learning to predict grain boundary segregation in magnesium alloys

Phys Dot Org 19 Dec 2023
... thermodynamic integration based on molecular dynamics simulations for accurate free energy calculations, and physics-informed machine-learning surrogate models with rigorous uncertainty analysis.
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Life might be easiest to find on planets that match an earlier Earth

Phys Dot Org 17 Nov 2023
But life can also create free energy in a system, and excess energy can create chemical disequilibrium ... The Gibbs free energy concept tries to capture this idea ... Each scenario contains a different amount of free atmospheric energy.
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Letters to the Editor: Hydrogen isn’t perfect, but it’s our best shot at abandoning diesel

The Los Angeles Times 26 Oct 2023
Of all the ill-advised approaches to addressing what can rightly also be called the energy crisis, hydrogen is probably the winner ... You need energy to create free hydrogen — and then you are going to use that same hydrogen to create energy.
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Advancing chemical recycling of waste plastics: A computational approach for predicting product distributions

Phys Dot Org 24 Jul 2023
For all its benefits, plastic—and plastic waste—is a big problem ... To optimize pyrolysis conditions and produce desired products, researchers typically use thermodynamic calculations based on what's known as the Gibbs free energy minimization approach.
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DNA facilitates escape from metastability in self-assembling systems

Phys Dot Org 24 May 2023
In an ideal assembly process, the system will reach a thermodynamically stable state with the lowest free energy and form a high-quality assembly structure ... and the initial phase state free energy.
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Exploring the dynamics of the scientific method in genetic coding

Open Access Government 03 May 2023
Allosteric coupling and free-energy transduction ... Combinatorial mutant and modular thermodynamic cycles measure the internal coupling free energies that drive both catalysis (13-15) and specificity (16).
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Theoretical understanding of electrocatalysis beyond thermodynamic analysis

Phys Dot Org 29 Nov 2022
In this vein, the computational hydrogen electrode (CHE) model developed by N�rskov et al can describe the influence of electrode potential on the reaction free energies by shifting the chemical potential of proton-electron couple.
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AI reveals melting temperature of all known earthly minerals

Mining Dot Com 31 Aug 2022
Melting temperatures are often measured after carefully calibrating crystal structures or plotting the thermodynamic free energy curves when a material melts, creating a phase change from a solid to a liquid ... This is where AI comes in. .
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From ancient minerals to new materials: Melting temperature prediction using a graph neural network model

Phys Dot Org 29 Aug 2022
Melting temperatures are often measured after carefully calibrating crystal structures or plotting the thermodynamic free energy curves when a material melts, creating a phase change from a solid to a liquid.
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Martin Küchen, Agustí Fernandez, Zlatko Kaučič: The Steps That Resonate

All About Jazz 21 Jun 2022
Let's test the laws of thermodynamics with free improvisation music. The first law of thermodynamics states that energy can neither be created nor destroyed; energy can only be transferred or changed from one form to another.
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