Adsorption of light alkanes on silicalite-1: Reconciliation of experimental data and molecular simulations

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

Download Full-text

Adsorption of light alkanes and alkenes onto single-walled carbon nanotube bundles: Langmuirian analysis and molecular simulations

Colloids and Surfaces A Physicochemical and Engineering Aspects ◽

10.1016/j.colsurfa.2009.09.002 ◽

2010 ◽

Vol 357 (1-3) ◽

pp. 43-52 ◽

Cited By ~ 26

Author(s):

Fernando J.A.L. Cruz ◽

Isabel A.A.C. Esteves ◽

José P.B. Mota

Keyword(s):

Carbon Nanotube ◽

Molecular Simulations ◽

Single Walled Carbon Nanotube ◽

Light Alkanes ◽

Single Walled Carbon ◽

Nanotube Bundles

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00846j ◽

2020 ◽

Vol 22 (23) ◽

pp. 13171-13191 ◽

Cited By ~ 3

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.

Download Full-text

Molecular simulations of adsorption and siting of light alkanes in silicalite-1

Physical Chemistry Chemical Physics ◽

10.1039/b007987l ◽

2001 ◽

Vol 3 (3) ◽

pp. 453-462 ◽

Cited By ~ 56

Author(s):

R. Krishna ◽

D. Paschek

Keyword(s):

Molecular Simulations ◽

Light Alkanes

Download Full-text

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

MRS Proceedings ◽

10.1557/proc-778-u1.3 ◽

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.

Download Full-text