Sorption Phase of Supercritical CO2 in Silica Aerogel: Experiments and Mesoscale Computer Simulations

2014 ◽  
Vol 118 (28) ◽  
pp. 15525-15533 ◽  
Author(s):  
Gernot Rother ◽  
Lukas Vlcek ◽  
Miroslaw S. Gruszkiewicz ◽  
Ariel A. Chialvo ◽  
Lawrence M. Anovitz ◽  
...  
Keyword(s):  
Computer Simulations ◽  
Silica Aerogel ◽  
Supercritical Co2

Effects of different parameters on the synthesis of silica aerogel microspheres in supercritical CO2 and their potential use as an adsorbent

2018 ◽  
Vol 89 (2) ◽  
pp. 458-472 ◽  
Author(s):  
Ersin Başaran ◽  
Tuğba Alp Arıcı ◽  
Adnan Özcan ◽  
Özer Gök ◽  
A. Safa Özcan
Keyword(s):  
Silica Aerogel ◽  
Supercritical Co2 ◽  
Potential Use

scholarly journals Computation of drug solvation free energy in supercritical CO2: alternatives to all-atom computer simulations

2021 ◽  
pp. 113096
Author(s):  
N.N. Kalikin ◽  
Y.A. Budkov ◽  
A.L. Kolesnikov ◽  
D.V. Ivlev ◽  
M.A. Krestyaninov ◽  
...  
Keyword(s):  
Free Energy ◽  
Computer Simulations ◽  
Supercritical Co2 ◽  
Solvation Free Energy

Adsorption of 2-phenylethyl alcohol on silica aerogel from saturated solution in supercritical CO2

2013 ◽  
Vol 79 ◽  
pp. 41-45 ◽  
Author(s):  
Xiaohui Hu ◽  
Shengxuan Zheng ◽  
Linjing Zhu ◽  
Ako Rajour Tanyi ◽  
Hongqiao Lan ◽  
...  
Keyword(s):  
Silica Aerogel ◽  
Supercritical Co2 ◽  
Saturated Solution ◽  
Phenylethyl Alcohol

Computer simulation study of fluorocarbon phosphate surfactant based aqueous reverse micelle in supercritical CO2: roles of surfactant functional groups, ionic strength, and phase changes in CO2

2020 ◽  
Vol 22 (6) ◽  
pp. 3434-3445 ◽  
Author(s):  
Youngseon Shim
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Ionic Strength ◽  
Computer Simulations ◽  
Simulation Study ◽  
Supercritical Co2 ◽  
Dynamic Properties ◽  
Phase Changes ◽  
Computer Simulation Study

Structural and dynamic properties of an aqueous micelle organized from fluorocarbon phosphate surfactant molecules in supercritical carbon dioxide are investigated via molecular dynamics computer simulations.

scholarly journals Thermodynamics of mixing methanol with supercritical CO2 as seen from computer simulations and thermodynamic integration

2020 ◽  
Vol 22 (20) ◽  
pp. 11652-11662
Author(s):  
Réka A. Horváth ◽  
George Horvai ◽  
Abdenacer Idrissi ◽  
Pál Jedlovszky
Keyword(s):  
Computer Simulations ◽  
Supercritical Co2 ◽  
Thermodynamic Integration ◽  
Thermodynamics Of Mixing

The thermodynamics of mixing supercritical CO2 with liquid methanol is studied using computer simulations and thermodynamic integration.

A High Resolution Study of G.P. Zones in Aluminum - 4.2 at % Silver

1982 ◽  
Vol 40 ◽  
pp. 722-723 ◽  
Author(s):  
R. Gronsky
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
High Resolution ◽  
Computer Simulations ◽  
Structural Characteristics ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
Resolution Study

The phenomenon of clustering in Al-Ag alloys has been extensively studied since the early work of Guinierl, wherein the pre-precipitation state was characterized as an assembly of spherical, ordered, silver-rich G.P. zones. Subsequent x-ray and TEM investigations yielded results in general agreement with this model. However, serious discrepancies were later revealed by the detailed x-ray diffraction - based computer simulations of Gragg and Cohen, i.e., the silver-rich clusters were instead octahedral in shape and fully disordered, atleast below 170°C. The object of the present investigation is to examine directly the structural characteristics of G.P. zones in Al-Ag by high resolution transmission electron microscopy.

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

Environmental microscopy of capillary stress-induced strain behavior in ambient-pressure aerogels

1996 ◽  
Vol 54 ◽  
pp. 850-851
Author(s):  
Sudeep M. Rao ◽  
Joshua Samuel ◽  
Sai S. Prakash ◽  
C. Jeffrey Brinker
Keyword(s):  
Silica Aerogel ◽  
Ambient Pressure ◽  
Drying Shrinkage ◽  
Pore Filling ◽  
Silica Network ◽  
Strain Behavior ◽  
Partially Saturated ◽  
Capillary Stress ◽  
Wetting Liquid ◽  
Aerogel Films

Ambient pressure silica aerogel thin films have recently been prepared by exploiting reversible drying shrinkage caused by derivatization of the internal gel surface. Aerogels have porosities of upto 99.9% and due to the small size of the pores (few nanometers), large capillary stresses are produced in gels that are partially saturated with a wetting liquid. As a result of these capillary stresses, the flexible silica network undergoes strain which has been observed using environmental microscopy. This technique allows variation of the equilibrium vapor pressure and temperature, and a simultaneous monitoring of the deformation of the unconstrained film thickness. We have observed >600% deformation during the pore-filling and pore-emptying cycles. In this presentation, we discuss the unique stress-strain behavior of these films.Ref.: Sai S. Prakash, C. Jeffrey Brinker, Alan J. Hurd & Sudeep M. Rao, "Silica aerogel films prepared at ambient pressure by using surface derivatization to induce reversible drying shrinkage", Nature. Vol. 374, 30 March, 1995, 439-443.

Computer simulations for the TEM bend contour technique

1996 ◽  
Vol 54 ◽  
pp. 134-135
Author(s):  
Vladimir Yu. Kolosov ◽  
Anders R. Thölén
Keyword(s):  
Computer Simulations ◽  
Real Space ◽  
Advantages And Disadvantages ◽  
Short Overview ◽  
Diffraction Contrast ◽  
Beam Method ◽  
Convergent Beam ◽  
Contour Technique

In this paper we give a short overview of two TEM applications utilizing the extinction bend contour technique (BC) giving the advantages and disadvantages; especially we consider two areas in which the BC technique remains unique. Special attention is given to an approach including computer simulations of TEM micrographs.BC patterns are often observed in TEM studies but are rarely exploited in a serious way. However, this type of diffraction contrast was one of the first to be used for analysis of imperfections in crystalline foils, but since then only some groups have utilized the BC technique. The most extensive studies were performed by Steeds, Eades and colleagues. They were the first to demonstrate the unique possibilities of the BC method and named it real space crystallography, which developed later into the somewhat similar but more powerful convergent beam method. Maybe, due to the difficulties in analysis, BCs have seldom been used in TEM, and then mainly to visualize different imperfections and transformations.

Assessing "Dissimilarity From the Group": Evidence From Computer Simulations

2005 ◽  
Author(s):  
Natalie J. Allen ◽  
David Stanley ◽  
Helen Williams ◽  
Sarah J. Irwin
Keyword(s):  
Computer Simulations
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