Molecular Diffusion Processes in Crystalline Microporous Materials

1998 ◽  
Vol 527 ◽  
Author(s):  
G. Sastre ◽  
A. Corma ◽  
C. R. A. Catlow
Keyword(s):  
Molecular Dynamics ◽  
Chemical Composition ◽  
Diffusion Coefficients ◽  
Molecular Diffusion ◽  
Diffusion Processes ◽  
Diffusion Path ◽  
Microporous Structure ◽  
Microporous Material ◽  
Para Xylene ◽  
Channel Systems

ABSTRACTAtomistic Molecular Dynamics are used to simulate diffusion of hydrocarbons inside the microporous structure of siliceous zeolite CIT-I, with chemical composition SiO2. CIT-1 is a crystalline microporous material containing channels formed by rings containing 12 and 10 Si atoms (Figure 1). The dimensions of these two channel systems are sufficient to cause substantial differences in the diffusion of para-xylene and ortho-xylene. Diffusion coefficients as a function of loading of each isomer, and activation energies have been calculated from the simulations. The effect of the isomer size in the diffusion path is also analysed.

Diffusion in Materials by Atomic-Scale Modeling: Exploiting the Predictive Power of Classical and First-Principles Molecular Dynamics

2010 ◽  
Vol 297-301 ◽  
pp. 244-253
Author(s):  
Hervé Bulou ◽  
Christine Goyhenex ◽  
Carlo Massobrio
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Density Functional ◽  
Diffusion Processes ◽  
Diffusion Mechanism ◽  
Atomic Scale ◽  
Close Link ◽  
Scale Modeling ◽  
Realistic Description

This paper highlights the role played by diffusion processes to achieve a better characterization of structure and dynamics in atomic-scale studies of materials. Two classes of examples are presented. In the first, we take advantage of diffusion coefficients to assess the performances of different exchange-correlation functionals employed within the framework of density functional theory. By calculating the diffusion coefficients one is able to make a choice on the functional best suited to describe a prototypical disordered system, liquid GeSe2. In the second class of examples, we rely on classical molecular dynamics to describe diffusion mechanism on nanostructured substrates. The migration of a Co adatom on a stepped Pt(111) surface is analyzed in detail and correlated to the value of the different diffusion barriers. The diffusion behavior of Au adatoms on the reconstructed Au(111) substrate is described in terms of diffusion isotropy and anisotropy, by comparison with the case of Co/Au(111). Taken altogether, these studies exemplify the close link between diffusion properties, a realistic description of materials and the current level of performances of atomic-scale simulations methods.

scholarly journals Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1711
Author(s):  
Mohamed Ahmed Khaireh ◽  
Marie Angot ◽  
Clara Cilindre ◽  
Gérard Liger-Belair ◽  
David A. Bonhommeau
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrodynamic Radius ◽  
Md Simulations ◽  
Molecular Models ◽  
Experimental Values ◽  
Carbon Dioxide Co2 ◽  
Dynamics Simulations ◽  
Apparent Disagreement

The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue.

scholarly journals Molecular Dynamics Simulation on the Interaction between Palygorskite Coating and Linear Chain Alkane Base Lubricant

Coatings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 286
Author(s):  
Jin Zhang ◽  
Lv Yang ◽  
Yue Wang ◽  
Huaichao Wu ◽  
Jiabin Cai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Molecular Diffusion ◽  
Linear Chain ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Electrostatic Energy ◽  
Experimental Development ◽  
Practical Applications ◽  
Self Diffusion

Molecular dynamics (MD) simulations were conducted to investigate the interactions between a palygorskite coating and linear chain alkanes (dodecane C12, tetradecane C14, hexadecane C16, and octadecane C18), representing base oils in this study. The simulation models were built by placing the alkane molecules on the surface of the palygorskite coating. These systems were annealed and geometrically optimized to obtain the corresponding stable configurations, followed by the analysis of the structural changes occurring during the MD process. The interfacial interaction energies, mean square displacements, and self-diffusion coefficients of the systems were evaluated to characterize the interactions between base lubricant molecules and palygorskite coating. It was found that the alkanes exhibited self-arrangement ability after equilibrium. The interfacial interaction was attractive, and the electrostatic energy was the main component of the binding energy. The chain length of the linear alkanes had a significant impact on the intensity of the interfacial interactions and the molecular diffusion behavior. Moreover, the C12 molecule exhibited higher self-diffusion coefficient values than C14, C16 and C18. Therefore, it could be the best candidate to form an orderliness and stable lubricant film on the surface of the palygorskite coating. The present work provides new insight into the optimization of the structure and composition of coatings and lubricants, which will guide the experimental development of these systems for practical applications.

Diffusion Niobizing of Titanium Grade 2 by Gas-Contact Method

2015 ◽  
Vol 669 ◽  
pp. 158-166
Author(s):  
Dariusz Bartkowski ◽  
Andrzej Mlynarczak ◽  
Adam Piasecki ◽  
Waldemar Matysiak ◽  
Michal Hatala ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Diffusion Layer ◽  
Powder Mixture ◽  
Diffusion Processes ◽  
Contact Method ◽  
Niobium Content ◽  
Structure Quality ◽  
Pure Niobium ◽  
Titanium Grade ◽  
Geometric Surface

The work presents results of diffusion niobizing of titanium Grade 2 by gas-contact method. Microhardness, thickness, chemical composition and microstructure were investigation. Diffusion processes was carried out in a two powder mixture. First consisted of ferro-niobium, kaolin and ammonium chloride, second mixture contained pure niobium instead ferro-niobium. The processes were carried out at 950°C, 1000°C and 1050°C for 2, 4 and 6 hours. Due to the geometric surface structure quality and other properties like thickness or microhardness, the best diffusion layer was obtained using first powder mixture and following parameters: temperature 950°C and time of diffusion equal 2 hours. The diffusion layer established in these conditions, had structure of niobium solution in titanium, and niobium content of about 10%. Its hardness was 550 HV0.05 while thickness was 120 μm.

Diffusion of Zinc in Two-Phase Mg-Al Alloy

2007 ◽  
Vol 263 ◽  
pp. 189-194
Author(s):  
Ivo Stloukal ◽  
Jiří Čermák
Keyword(s):  
Diffusion Coefficient ◽  
Diffusion Coefficients ◽  
Effective Diffusion ◽  
Residual Activity ◽  
Diffusion Path ◽  
Al Alloy ◽  
Serial Sectioning ◽  
Two Phase ◽  
Interphase Boundaries ◽  
The Mean

Coefficient of 65Zn heterodiffusion in Mg17Al12 intermetallic and in eutectic alloy Mg - 33.4 wt. % Al was measured in the temperature region 598 – 698 K using serial sectioning and residual activity methods. Diffusion coefficient of 65Zn in the intermetallic can be written as DI = 1.7 × 10-2 m2 s-1 exp (-155.0 kJ mol-1 / RT). At temperatures T ≥ 648 K, where the mean diffusion path was greater than the mean interlamellar distance in the eutectic, the effective diffusion coefficient Def = 2.7 × 10-2 m2 s-1 exp (-155.1 kJ mol-1 / RT) was evaluated. At two lower temperatures, the diffusion coefficients 65Zn in interphase boundaries were estimated: Db (623 K) = 1.6 × 10-12 m2 s-1 and Db (598 K) = 4.4 × 10-13 m2 s-1.

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Diffusion of Water in Composite Filling Materials

1976 ◽  
Vol 55 (5) ◽  
pp. 730-732 ◽  
Author(s):  
M. Braden ◽  
E.E. Causton ◽  
R.L. Clarke
Keyword(s):  
Diffusion Coefficient ◽  
Composite Materials ◽  
Diffusion Coefficients ◽  
Diffusion Processes ◽  
Resin Phase ◽  
Filling Materials ◽  
Irreversible Breakdown

The absorption and desorption of water by seven composite materials are diffusion processes, with the diffusion coefficient decreasing with concentration. The magnitude of the diffusion coefficients were consistent with diffusion occurring in the resin phase. Although most materials showed reversible behavior during repeated sorption-desorption cycles, one material showed irreversible breakdown.

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