scholarly journals The selective response of a templated polymer for the cationic drug pentamidine: implications from molecular simulations and experimental data

RSC Advances ◽  
2017 ◽  
Vol 7 (74) ◽  
pp. 46881-46893 ◽  
Author(s):  
Monika Sobiech ◽  
Piotr Luliński ◽  
Paweł Halik ◽  
Dorota Maciejewska
Keyword(s):  
Experimental Data ◽  
Molecular Simulations ◽  
Surface Modifications ◽  
Experimental Analyses

Theoretical and experimental analyses of surface modifications responsible for the selectivity of new imprinted sorbent produced for pentamidine cation isolation.

Polar soft-SAFT: theory and comparison with molecular simulations and experimental data of pure polar fluids

2020 ◽  
Vol 22 (23) ◽  
pp. 13171-13191 ◽  
Author(s):  
Ismail I. I. Alkhatib ◽  
Luís M. C. Pereira ◽  
Jordi Torne ◽  
Lourdes F. Vega
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Molecular Simulations ◽  
Thermodynamic Models ◽  
Polar Fluids ◽  
Vital Importance ◽  
Ideal Fluids ◽  
Polar Interactions

The consideration of polar interactions is of vital importance for the development of predictive and accurate thermodynamic models for polar fluids, as they govern most of their thermodynamic properties, making them highly non-ideal fluids.

Amorphization of Nanolaminates during Severe Plastic Deformation: Molecular Simulations in the Cu-Zr System

2003 ◽  
Vol 778 ◽  
Author(s):  
Alan C. Lund ◽  
Christopher A. Schuh
Keyword(s):  
Experimental Data ◽  
Plastic Deformation ◽  
Mechanical Alloying ◽  
Amorphous Alloys ◽  
Structural Changes ◽  
Molecular Simulations ◽  
Structural Evolution ◽  
Atomic Scale ◽  
Nanostructured Metals ◽  
Insight Into

AbstractMechanical alloying techniques, which use plastic deformation to effect structural changes, are commonly used to prepare nanostructured metals with exemplary mechanical properties. When these nanostructured metals are subjected to further straining fully amorphous alloys can result, but there is little understanding of the atomic-scale mechanisms behind this amorphization. In the present work, we explore the final stages of such a mechanical alloying process via molecular simulations. Initial Cu-Zr nanolaminates are sequentially strained and consolidated, and the amorphization process is followed explicitly. The results are in qualitative agreement with existing experimental data, and provide insight into experimentally inaccessible features of the structural evolution.

ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

2016 ◽  
Vol 120 (15) ◽  
pp. 8116-8124 ◽  
Author(s):  
Panagiotis Krokidas ◽  
Marcelo Castier ◽  
Salvador Moncho ◽  
Dusan N. Sredojevic ◽  
Edward N. Brothers ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Simulations

scholarly journals Assessment and Correction of Small-Angle Scattering Data for Combination with other Experimental Data and with Molecular Simulations

2021 ◽  
Vol 120 (3) ◽  
pp. 264a-265a
Author(s):  
Andreas H. Larsen ◽  
Michael Horrell ◽  
Mark S. Sansom ◽  
Phillip J. Stansfeld ◽  
Martin C. Pedersen ◽  
...  
Keyword(s):  
Experimental Data ◽  
Small Angle ◽  
Molecular Simulations ◽  
Small Angle Scattering ◽  
Scattering Data ◽  
Angle Scattering

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

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