Results 71 to 80 of about 28,557 (281)

Thermodynamic Pathways of Nonequilibrium Solidification in Wire‐Arc Additive Manufacturing Fe‐Based Multicomponent Alloy Structures

Advanced Engineering Materials, EarlyView.
Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios, Anthony Gonzalez, Aleksander Aleman, Tyler Dolmetsch, Tanaji Paul, Arvind Agarwal   +5 more
wiley   +1 more source

Solvation free energy in governing equations for DNA hybridization, protein–ligand binding, and protein folding

FEBS Open Bio
This work examines the thermodynamics of model biomolecular interactions using a governing equation that accounts for the participation of bulk water in the equilibria. In the first example, the binding affinities of two DNA duplexes, one of nine and one
Caroline Harmon, Austin Bui, Jasmin M. Espejo, Marc Gancayco, Jennifer M. Le, Juan Rangel, Daryl K. Eggers   +6 more
doaj   +1 more source

Microscopic dynamics of charge separation at the aqueous electrochemical interface

, 2017
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface.
Kattirtzi, John A., Limmer, David T., Willard, Adam P.   +2 more
core   +1 more source

Tailored Hierarchical Porous Copper Architectures via Three Dimensional Printing and Pressure‐less Sintering for Next‐Generation Lithium‐Metal Batteries

Advanced Engineering Materials, EarlyView.
A hierarchical porous copper current collector is fabricated via three‐dimensional printing combined with pressureless sintering to stabilize lithium metal anodes. The interconnected architecture lowers local current density, guides uniform Li deposition within pores, and suppresses dendrite growth.
Alok Kumar Mishra, Mukul Shukla
wiley   +1 more source

On the Impact of Solvation on a Au/TiO2 Nanocatalyst in Contact with Water

, 2013
Water, the ubiquitous solvent, is also prominent in forming liquid solid interfaces with catalytically active surfaces, in particular with promoted oxides.
Camellone, Matteo Farnesi, Marx, Dominik
core   +1 more source

Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST [PDF]

Journal of Computational Chemistry, 2016
The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid Inhomogeneous Solvation Theory (GIST) into the CPPTRAJ toolset of ...
Steven, Ramsey, Crystal, Nguyen, Romelia, Salomon-Ferrer, Ross C, Walker, Michael K, Gilson, Tom, Kurtzman   +5 more
openaire   +2 more sources

Phenomenological and Physically Based Modeling of Flow Stress and Strengthening Mechanism of Inconel 718

Advanced Engineering Materials, EarlyView.
Nickel‐based alloys are widely used in high‐temperature applications due to their excellent mechanical strength and oxidation resistance. However, properties such as high‐temperature strength and pronounced work‐hardening make them difficult to machine.
Soheil Rooein, Oliver Schenk, Christoph Broeckmann   +2 more
wiley   +1 more source

Joint density-functional theory for electronic structure of solvated systems

, 2007
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment.
C. J. Cramer, David Roundy, J. K. Percus, J. Seminario, J. Tomasi, J. Tomasi, J.-L. Rivail, Jean-Francois Briere, R. Ramirez, S. A. Petrosyan, T. A. Arias   +10 more
core   +1 more source

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

Thermodynamic equations of state from molecular solvation [PDF]

Fluid Phase Equilibria, 2006
A general expression of the canonical partition function for mixture fluids in terms of solvation free energy is presented. Following the same approach as set forth in generalized van der Waals theory, we show that the physical assumptions made in existing thermodynamic models from the perspective of molecular solvation can be prevailed.
openaire   +1 more source