Results 61 to 70 of about 28,557 (281)

Reversible stretching of homopolymers and random heteropolymers

, 2001
We have analyzed the equilibrium response of chain molecules to stretching. For a homogeneous sequence of monomers, the induced transition from compact globule to extended coil below the $\theta$-temperature is predicted to be sharp. For random sequences,
A. Halperin, A.F. Oberhauser, A.V. Dobrynin, B. Derrida, B. Derrida, C.D. Sfatos, D.K. Klimov, D.K. Klimov, E. Paci, E.I. Shakhnovich, Eugene I. Shakhnovich, G. Hummer, G. Yang, H. Li, H. Lu, K. Binder, K.A. Dill, L. Xiao, M. Rief, M. Rief, M.N. Tamashiro, P.E. Marszalek, Phillip L. Geissler, R. Best, T.A. Vilgis, Y. Kantor   +25 more
core   +2 more sources

NFDI MatWerk Ontology (MWO): A BFO‐Compliant Ontology for Research Data Management in Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
This article presents the NFDI‐MatWerk Ontology (MWO), a Basic Formal Ontology‐based framework for interoperable research data management in materials science and engineering (MSE). Covering consortium structures, research data management resources, services, and instruments, MWO enables semantic integration, Findable, Accessible, Interoperable, and ...
Hossein Beygi Nasrabadi, Ebrahim Norouzi, Kostiantyn Hubaiev, Jörg Waitelonis, Harald Sack   +4 more
wiley   +1 more source

Linking Solution Microstructure and Solvation Thermodynamics of Mixed-Solvent Systems: Formal Results, Critical Observations, and Modeling Pitfalls

Thermo
This review provides a critical assessment of the current state of affairs regarding the solvation thermodynamics involving mixed-solvent systems. It focuses specifically on (i) its rigorous molecular-based foundations, (ii) the underlying connections ...
Ariel A. Chialvo
doaj   +1 more source

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

, 2014
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent.
Borgis, Daniel, Jeanmairet, Guillaume, Levesque, Maximilien, Sergiievskyi, Volodymyr P.   +3 more
core   +4 more sources

A Thermodynamic 3D Model for the Simulation of Diffusion‐Controlled Alloying Processes in Heterogeneous Material Structures

Advanced Engineering Materials, EarlyView.
A numerical model resulting from irreversible thermodynamics for describing transport processes is introduced, focusing on thermodynamic activity gradients as the actual driving force for diffusion. Implemented in CUDA C++ and using CalPhaD methods for determining the necessary activity data, the model accurately simulates interdiffusion in aluminum ...
Ulrich Holländer, Leonhard Holländer, André Langohr, Hans Jürgen Maier   +3 more
wiley   +1 more source

On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

eLife, 2020
Computational simulations, akin to wetlab experimentation, are subject to statistical fluctuations. Assessing the magnitude of these fluctuations, that is, assigning uncertainties to the computed results, is of critical importance to drawing ...
Vytautas Gapsys, Bert L de Groot
doaj   +1 more source

Temperature-dependent interphase formation and Li+ transport in lithium metal batteries

Nature Communications, 2023
High-performance Li-ion/metal batteries working at a low temperature (i.e.,
Suting Weng, Xiao Zhang, Gaojing Yang, Simeng Zhang, Bingyun Ma, Qiuyan Liu, Yue Liu, Chengxin Peng, Huixin Chen, Hailong Yu, Xiulin Fan, Tao Cheng, Liquan Chen, Yejing Li, Zhaoxiang Wang, Xuefeng Wang   +15 more
doaj   +1 more source

Equilibrium solvation in quadrupolar solvents

, 2005
We present a microscopic theory of equilibrium solvation in solvents with zero dipole moment and non-zero quadrupole moment (quadrupolar solvents). The theory is formulated in terms of autocorrelation functions of the quadrupolar polarization (structure ...
Abramowitz M., Allen M. P., Anatoli A. Milischuk, Bagchi B., Bagchi B., Barbara P. F., Böttcher C. J. F., Dmitry V. Matyushov, Gray C. G., Madden P., Press W. H., Raineri F. O., Stell G.   +12 more
core   +1 more source

Oxide‐Free Titanium Coatings by Wire Arc Spraying in a Silane‐Doped Inert Atmosphere

Advanced Engineering Materials, EarlyView.
A silane‐doped argon atmosphere enables the production of oxide‐free titanium coatings via twin‐wire arc spraying at ambient pressure. This innovative approach eliminates residual oxygen, creating process conditions that prevent oxidation and nitride formation.
Manuel Rodriguez Diaz, Maik Szafarska, René Gustus, Kai Möhwald, Hans Jürgen Maier   +4 more
wiley   +1 more source

Thermodynamics of beta-amyloid fibril formation

, 2004
Amyloid fibers are aggregates of proteins. They are built out of a peptide called $\beta$--amyloid (A$\beta$) containing between 41 and 43 residues, produced by the action of an enzyme which cleaves a much larger protein known as the Amyloid Precursor ...
F. Simona, G. Colombo, G. Tiana, Hartley D. M., R. A. Broglia   +4 more
core   +1 more source