Estimation of Minimum Liquidus Free Energy Concentration for Silicide and Germanide Systems

1996 ◽  
Vol 441 ◽  
Author(s):  
H. G. Nam ◽  
N.-I. Cho
Keyword(s):  
Free Energy ◽  
Phase Diagrams ◽  
Liquid Alloy ◽  
Central Region ◽  
Thermodynamic Functions ◽  
Binary Systems ◽  
Interpolation Method ◽  
Minimum Free Energy ◽  
Energy Concentration ◽  
New Model

AbstractThermodynamic functions of Co-Si and Au-Si systems were studied. The validity of these functions were confirmed by successfully calculating phase diagrams. It was revealed that the composition of the first nucleated compound is close to the concentration of the minimum free energy of the liquid alloy with respect to the two solid components (ΔG) of the binary systems. In addition, the minimum ΔG concentration was found to be located by interpolating the portion of the liquidus, where the liquid alloy is in equilibrium with the two solid constituents, into the central region of the diagram where compounds exist. The minimum ΔG concentration of other silicide and germanide systems were estimated by the suggested interpolation method. A new model for predicting the first nucleated compound in silicide as well as germanide systems was proposed based on the findings.

Phase diagrams

2021 ◽  
pp. 19-29
Author(s):  
Adrian P Sutton
Keyword(s):  
Free Energy ◽  
Phase Diagrams ◽  
Binary Systems ◽  
Full Range ◽  
Phase Rule ◽  
Intermediate Phases ◽  
Ordered Alloys ◽  
Regions Of Stability ◽  
Liquid States

Temperature-composition phase diagrams are introduced as maps of the regions of stability of binary systems at constant pressure, usually atmospheric pressure at sea level. Their construction is based on minimisation of the Gibbs free energy as a function of composition at a given temperature. The simple case of miscibility in the solid and liquid states over the full range of composition is discussed first. Eutectic and peritectic phase diagrams result from limited miscibility in the solid state. Intermediate phases, or ordered alloys, usually occur in narrow ranges of composition in phase diagrams, and this is also explained in terms of free energy composition curves. Each phase diagram is shown to obey the phase rule discussed in the previous chapter.

Minimum free energy coding for DNA storage

2021 ◽  
pp. 1-1
Author(s):  
Ben Cao ◽  
Xiaokang Zhang ◽  
Jieqiong Wu ◽  
Bin Wang ◽  
Qiang Zhang ◽  
...  
Keyword(s):  
Free Energy ◽  
Minimum Free Energy ◽  
Dna Storage ◽  
Energy Coding

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.

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li2CO3, Na2CO3, K2CO3, Li2SO4, Na2SO4, K2SO4, LiOH, NaOH, and KOH

1984 ◽  
Vol 62 (3) ◽  
pp. 457-474 ◽  
Author(s):  
A. D. Pelton ◽  
C. W. Bale ◽  
P. L. Lin
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Molten Salt ◽  
Phase Diagrams ◽  
Binary Systems ◽  
Ternary Phase ◽  
Ternary Phase Diagram ◽  
Ternary Systems ◽  
Maximum Error ◽  
Critical Assessment

Phase diagrams and thermodynamic properties of five additive molten salt ternary systems and nine reciprocal molten salt ternary systems containing the ions Li+, Na+, [Formula: see text], OH− are calculated from the thermodynamic properties of their binary subsystems which were obtained previously by a critical assessment of the thermodynamic data and the phase diagrams in these binary systems. Thermodynamic properties of ternary liquid phases are estimated from the binary properties by means of the Conformal Ionic Solution Theory. The ternary phase diagrams are then calculated from these thermodynamic properties by means of computer programs designed for the purpose. It is found that a ternary phase diagram can generally be calculated in this way with a maximum error about twice that of the maximum error in the binary phase diagrams upon which the calculations are based. If, in addition, some reliable ternary phase diagram measurements are available, these can be used to obtain small ternary correction terms. In this way, ternary phase diagram measurements can be smoothed and the isotherms drawn in a thermodynamically correct way. The thermodynamic approach permits experimental data to be critically assessed in the light of thermodynamic principles and accepted solution models. A critical assessment of error limits on all the calculated ternary diagrams is made, and suggestions as to which composition regions merit further experimental study are given.

Electrochemical and thermodynamic properties of U4+ and U3+ on Mo electrode in LiCl-KCl eutectic

2019 ◽  
Vol 107 (2) ◽  
pp. 95-104
Author(s):  
Ru-Shan Lin ◽  
You-Qun Wang ◽  
Zhao-Kai Meng ◽  
Hui Chen ◽  
Yan-Hong Jia ◽  
...  
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Thermodynamic Functions ◽  
Electrochemical Behavior ◽  
Diffusion Coefficients ◽  
Electrochemical Techniques ◽  
Reduction Process ◽  
Standard Potential ◽  
Hcl Gas ◽  
Thermodynamic Functions Of Formation

Abstract In this study, UCl4 was prepared by the reaction of HCl gas with UO2 in the LiCl-KCl eutectic. Then, the electrochemical behavior of U4+ and U3+ on a Mo cathode was investigated by various electrochemical techniques. The reduction process of U4+ was regarded as two steps: U4++e=U3+; U3++3e=U. Diffusion coefficients of U4+ and U3+, the apparent standard potential of U4+/U3+, U3+/U as well as U4+/U in the LiCl-KCl molten salt on the Mo electrode was determined by numerous electrochemical methods. The thermodynamic functions of formation of Gibbs free energy of UCl4 and UCl3 are calculated as well.

scholarly journals Magic number colloidal clusters as minimum free energy structures

2018 ◽  
Vol 9 (1) ◽  
Author(s):  
Junwei Wang ◽  
Chrameh Fru Mbah ◽  
Thomas Przybilla ◽  
Benjamin Apeleo Zubiri ◽  
Erdmann Spiecker ◽  
...  
Keyword(s):  
Free Energy ◽  
Magic Number ◽  
Minimum Free Energy ◽  
Colloidal Clusters

scholarly journals Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

2017 ◽  
Vol 147 (15) ◽  
pp. 152718 ◽  
Author(s):  
Clark Templeton ◽  
Szu-Hua Chen ◽  
Arman Fathizadeh ◽  
Ron Elber
Keyword(s):  
Free Energy ◽  
Minimum Energy ◽  
Minimum Free Energy ◽  
Rock Climbing ◽  
Global Algorithm ◽  
Energy Pathways

scholarly journals String method solution of the gating pathways for a pentameric ligand-gated ion channel

2017 ◽  
Vol 114 (21) ◽  
pp. E4158-E4167 ◽  
Author(s):  
Bogdan Lev ◽  
Samuel Murail ◽  
Frédéric Poitevin ◽  
Brett A. Cromer ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Free Energy ◽  
Conformational Changes ◽  
Transmembrane Domain ◽  
Minimum Free Energy ◽  
Agonist Binding ◽  
String Method ◽  
Transition Analysis ◽  
Subunit Interface ◽  
Ion Conducting ◽  
Allosteric Mechanisms

Pentameric ligand-gated ion channels control synaptic neurotransmission by converting chemical signals into electrical signals. Agonist binding leads to rapid signal transduction via an allosteric mechanism, where global protein conformational changes open a pore across the nerve cell membrane. We use all-atom molecular dynamics with a swarm-based string method to solve for the minimum free-energy gating pathways of the proton-activated bacterial GLIC channel. We describe stable wetted/open and dewetted/closed states, and uncover conformational changes in the agonist-binding extracellular domain, ion-conducting transmembrane domain, and gating interface that control communication between these domains. Transition analysis is used to compute free-energy surfaces that suggest allosteric pathways; stabilization with pH; and intermediates, including states that facilitate channel closing in the presence of an agonist. We describe a switching mechanism that senses proton binding by marked reorganization of subunit interface, altering the packing of β-sheets to induce changes that lead to asynchronous pore-lining M2 helix movements. These results provide molecular details of GLIC gating and insight into the allosteric mechanisms for the superfamily of pentameric ligand-gated channels.

Sign in / Sign up

Export Citation Format

Share Document