scholarly journals An investigation of free-energy-averaged (coarse-grained) potentials for fluid adsorption on heterogeneous solid surfaces

2019 ◽  
Vol 21 (46) ◽  
pp. 25558-25568 ◽  
Author(s):  
Srikanth Ravipati ◽  
Amparo Galindo ◽  
George Jackson ◽  
Andrew J. Haslam
Keyword(s):  
Free Energy ◽  
Solid Surface ◽  
Body Fluid ◽  
Solid Surfaces ◽  
Coarse Grained ◽  
Heterogeneous Surfaces ◽  
Mapping Procedure ◽  
Adsorption On Heterogeneous Surfaces ◽  
Heterogeneous Solid

A FEA mapping procedure for providing coarse-grained, two-body fluid–solid potentials (describing the interaction between a fluid molecule and a solid surface) is investigated, and adapted to allow study of adsorption on heterogeneous surfaces.

Effective coarse-grained solid–fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces

2014 ◽  
Vol 16 (36) ◽  
pp. 19165-19180 ◽  
Author(s):  
Esther Forte ◽  
Andrew J. Haslam ◽  
George Jackson ◽  
Erich A. Müller
Keyword(s):  
Free Energy ◽  
Temperature Dependence ◽  
Particle Surface ◽  
Surface Interaction ◽  
Coarse Grained ◽  
Heterogeneous Surfaces ◽  
Present Contribution ◽  
Surface Potentials ◽  
Fluid Surface

In the present contribution we emphasise the necessity of using an adequate averaging procedure to obtain effective fluid–surface potentials. A procedure to develop free-energy-averaged fluid–surface potentials retaining the important temperature dependence of the coarse-grained particle-surface interaction is described.

Adsorption on heterogeneous surfaces: Numerical analysis of models for the Dubinin-Radushkevich equation

1981 ◽  
Vol 46 (8) ◽  
pp. 1709-1721 ◽  
Author(s):  
Miloš Smutek ◽  
Arnošt Zukal
Keyword(s):  
Integral Equation ◽  
Numerical Analysis ◽  
Numerical Method ◽  
Adsorption Behaviour ◽  
Heterogeneous Surfaces ◽  
Strong Energy ◽  
Adsorption On Heterogeneous Surfaces ◽  
Heterogeneity Parameter ◽  
Adsorption Energies ◽  
Mobile Adsorption

A numerical method, based on the integral equation of the adsorption on energy heterogeneous surfaces, is suggested for the evaluation of overall isotherm. It is shown that for the distribution of adsorption energies given by Eq. (1.11) and different models of the adsorption behaviour, the overall isotherms obey approximately the Dubinin-Radushkevich equation. The strong energy heterogeneity smears effectively the differences between the localized and mobile adsorption and leads to the same character of the overall isotherm with only a slightly changed heterogeneity parameter.

scholarly journals How proteins open fusion pores: insights from molecular simulations

2020 ◽  
Author(s):  
H. Jelger Risselada ◽  
Helmut Grubmüller
Keyword(s):  
Free Energy ◽  
Fusion Proteins ◽  
Graphics Processing Units ◽  
Fusion Reaction ◽  
Molecular Simulations ◽  
Minimum Free Energy ◽  
Free Energy Calculations ◽  
Coarse Grained ◽  
Fusion Pore ◽  
Graphics Processing

AbstractFusion proteins can play a versatile and involved role during all stages of the fusion reaction. Their roles go far beyond forcing the opposing membranes into close proximity to drive stalk formation and fusion. Molecular simulations have played a central role in providing a molecular understanding of how fusion proteins actively overcome the free energy barriers of the fusion reaction up to the expansion of the fusion pore. Unexpectedly, molecular simulations have revealed a preference of the biological fusion reaction to proceed through asymmetric pathways resulting in the formation of, e.g., a stalk-hole complex, rim-pore, or vertex pore. Force-field based molecular simulations are now able to directly resolve the minimum free-energy path in protein-mediated fusion as well as quantifying the free energies of formed reaction intermediates. Ongoing developments in Graphics Processing Units (GPUs), free energy calculations, and coarse-grained force-fields will soon gain additional insights into the diverse roles of fusion proteins.

Niobium pentoxide, a recyclable heterogeneous solid surface catalyst for the synthesis of α-amino phosphonates

2021 ◽  
Vol 133 (1) ◽  
Author(s):  
Anita Sahani ◽  
Ramana Sreenivasa Rao ◽  
Adithya Vadakkayil ◽  
Murugesan Santhosh ◽  
Mahalingam Mummoorthi ◽  
...  
Keyword(s):  
Solid Surface ◽  
Niobium Pentoxide ◽  
Amino Phosphonates ◽  
Heterogeneous Solid

scholarly journals Distributions of experimental protein structures on coarse-grained free energy landscapes

2015 ◽  
Vol 143 (24) ◽  
pp. 243153 ◽  
Author(s):  
Kannan Sankar ◽  
Jie Liu ◽  
Yuan Wang ◽  
Robert L. Jernigan
Keyword(s):  
Free Energy ◽  
Protein Structures ◽  
Coarse Grained ◽  
Energy Landscapes ◽  
Free Energy Landscapes
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