Thermal Conductivity of Sol-Gel Amorphous Mesoporous Silica Thin Films: Molecular Dynamics Simulations Versus Experiments

2011 ◽  
Author(s):  
Thomas Coquil ◽  
Laurent Pilon
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Mesoporous Silica ◽  
Pore Size ◽  
Amorphous Silica ◽  
Sol Gel ◽  
Md Simulations ◽  
Silica Matrix ◽  
Simulation Cell

This study reports non-equilibrium molecular dynamics (MD) simulations predicting the thermal conductivity of amorphous mesoporous silica. The heat flux was imposed using the Muller-Plathe method and interatomic interactions were modeled using the van Beest, Kramer and van Santen (BKS) potential. First, simulations were validated against results reported in the literature for dense quartz and amorphous silica. The BKS potential was found to significantly overestimate the thermal conductivity of dense amorphous silica and results depended on the length of the simulation cell. Then, highly ordered pores were introduced in an amorphous silica matrix by removing atoms within selected areas of the simulation cell. Effects of the simulation cell length, pore size, and porosity on the thermal conductivity were investigated at room temperature. Results were compared with predictions from commonly used effective medium approximations as well as with previously reported experimental data for films with porosity and pore diameter ranging from 20% to 48% and 30 to 180 Å, respectively. Predictions of MD simulations overestimated the experimental data and agreed with predictions from the coherent potential model. However, MD simulations confirmed that thermal conductivity in sol-gel amorphous mesoporous materials was independent of pore size and depended only on porosity.

scholarly journals Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana

2016 ◽  
Vol 18 (37) ◽  
pp. 25806-25816 ◽  
Author(s):  
Carlos Navarro-Retamal ◽  
Anne Bremer ◽  
Jans Alzate-Morales ◽  
Julio Caballero ◽  
Dirk K. Hincha ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Arabidopsis Thaliana ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Cd Spectroscopy ◽  
Lea Proteins ◽  
Intrinsically Disordered ◽  
Dynamics Simulations ◽  
Crowded Environment

Unfolding of intrinsically unstructured full-length LEA proteins in a differentially crowded environment can be modeled by 30 ns MD simulations in accordance with experimental data.

scholarly journals A hierarchical Bayesian framework for force field selection in molecular dynamics simulations

2016 ◽  
Vol 374 (2060) ◽  
pp. 20150032 ◽  
Author(s):  
S. Wu ◽  
P. Angelikopoulos ◽  
C. Papadimitriou ◽  
R. Moser ◽  
P. Koumoutsakos
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Force Field ◽  
Computational Cost ◽  
Md Simulations ◽  
Bayesian Framework ◽  
Underlying Structure ◽  
Hierarchical Bayesian ◽  
Wide Range ◽  
Selection Of

We present a hierarchical Bayesian framework for the selection of force fields in molecular dynamics (MD) simulations. The framework associates the variability of the optimal parameters of the MD potentials under different environmental conditions with the corresponding variability in experimental data. The high computational cost associated with the hierarchical Bayesian framework is reduced by orders of magnitude through a parallelized Transitional Markov Chain Monte Carlo method combined with the Laplace Asymptotic Approximation. The suitability of the hierarchical approach is demonstrated by performing MD simulations with prescribed parameters to obtain data for transport coefficients under different conditions, which are then used to infer and evaluate the parameters of the MD model. We demonstrate the selection of MD models based on experimental data and verify that the hierarchical model can accurately quantify the uncertainty across experiments; improve the posterior probability density function estimation of the parameters, thus, improve predictions on future experiments; identify the most plausible force field to describe the underlying structure of a given dataset. The framework and associated software are applicable to a wide range of nanoscale simulations associated with experimental data with a hierarchical structure.

scholarly journals Molecular Dynamics Modellization and Simulation of Water Diffusion through Plant Cutin

1999 ◽  
Vol 54 (11) ◽  
pp. 896-902 ◽  
Author(s):  
Antonio Matas ◽  
Antonio Heredia
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Structural Information ◽  
Md Simulations ◽  
Water Molecules ◽  
Plant Cuticle ◽  
X Ray Diffraction ◽  
Cross Link ◽  
X Ray ◽  
Good Agreement

Abstract A theoretical molecular modelling study has been conducted for cutin, the biopolyester that forms the main structural component of the plant cuticle. Molecular dynamics (MD) simulations, extended over several ten picoseconds, suggests that cutin is a moderately flexible netting with motional constraints mainly located at the cross-link sites of functional ester groups. This study also gives structural information essentially in accordance with previously reported experimental data, obtained from X -ray diffraction and nuclear magnetic resonance experiments. MD calculations were also performed to simulate the diffusion of water mole­cules through the cutin biopolymer. The theoretical analysis gives evidence that water perme­ation proceedes by a “hopping mechanism”. Coefficients for the diffusion of the water molecules in cutin were obtained from their mean-square displacements yielding values in good agreement with experimental data.

Controlling Thermal Conductivity in Mesoporous Silica Films Using Pore Size and Nanoscale Architecture

2020 ◽  
Vol 11 (9) ◽  
pp. 3731-3737 ◽  
Author(s):  
Yan Yan ◽  
Man Li ◽  
Sophia King ◽  
Tiphaine Galy ◽  
Michal Marszewski ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Mesoporous Silica ◽  
Pore Size ◽  
Silica Films

A Study of Nanoparticle-Enhanced Heat Transfer

2010 ◽  
Author(s):  
Lawrence M. Jones ◽  
Timothy Sirk ◽  
Eugene Brown
Keyword(s):  
Heat Transfer ◽  
Experimental Data ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Nuclear Power ◽  
Power Plants ◽  
Md Simulations ◽  
Theoretical Description ◽  
Different Temperatures ◽  
Dynamics Simulations

The study of the heat transfer characteristics of nanofluids, i.e. fluids that are suspensions of nanometer size particles, has gained significant attention in the search for new coolants that can effectively service a variety of needs ranging from the increasing heat transfer demands of ever smaller microelectronic devices to mitigating the effects of loss of coolant accidents in nuclear power plants. Experimental data has shown large increases in thermal conductivity and associated increases in the level of critical heat flux in nuclear reactors; however, in some cases the range of the applicability of the experimental results is uncertain and there is a lack of a theory by which this can be resolved. Complicating the theoretical description of heat transfer in nanofluids is the fact that fluids in the vicinity of the nanoparticles are a complex combination of phase transition, interfacial, and transport phenomena. This paper describes a study in which molecular dynamics simulations were used to enhance the understanding of the effect of nanoparticles on heat transfer. The molecular dynamics (MD) simulations presented here model a Lennard-Jones fluid in a channel where the walls are maintained at different temperatures. The heat flux is calculated for a variety of nanoparticle sizes and concentrations. The results are compared to experimental data in order to provide information that will more confidently bound the data and provide information that will guide the development of more comprehensive theories. We also anticipate that this work could contribute to the design of biosensors where suspended molecules are transported through micro- and nano-channels in the presence of heat transfer.

Thermal Conductivity of Sol-Gel Bonded Castables

2008 ◽  
Vol 368-372 ◽  
pp. 1146-1148
Author(s):  
Feng Cao ◽  
C.Y. Wang ◽  
P.S. Tang ◽  
C.Y. Lu ◽  
H.F. Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Glassy Phase ◽  
Size Structure ◽  
Sol Gel ◽  
Refractory Castables ◽  
Silica Alumina ◽  
Alumina Sol

The silica-alumina sol bonding agent, prepared by the sol gel route from ethyl silicate and aluminium isopropanol, was utilized in the refractory castables. The influence of structure on the heat transfer has been investigated using different sorts of refractory matrix. The results indicated that the heat conductivity of sol-gel bonded castables was considerably affected by their structure. The phase composition of matrix, porosity, pore size distribution and pore size structure were the most important factors. Thermal conductivity has been measured from the ambient temperature up to 1250 °C. The influence of crystalline phases and the glassy phase formation and the influence of the pore size distribution on the thermal conductivity were also described in this work.

Thermal Conductivity of Individual Single-Wall Carbon Nanotubes

2006 ◽  
Vol 129 (6) ◽  
pp. 705-716 ◽  
Author(s):  
Jennifer R. Lukes ◽  
Hongliang Zhong
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Heat Current ◽  
Single Wall Carbon ◽  
Simulation Methodology

Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W∕m K and existing theoretical predictions range from several dozens to 9500 W∕m K. To clarify the several-order-of-magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several individual (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. Nanotube lengths ranging from 5 nm to 40 nm are investigated. The results indicate that thermal conductivity increases with nanotube length, varying from about 10 W∕m to 375 W∕m K depending on the various simulation conditions. Phonon decay times on the order of hundreds of fs are computed. These times increase linearly with length, indicating ballistic transport in the nanotubes. A simple estimate of speed of sound, which does not require involved calculation of dispersion relations, is presented based on the heat current autocorrelation decay. Agreement with the majority of theoretical/computational literature thermal conductivity data is achieved for the nanotube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.

Investigations of the Mechanical and Hydrothermal Stabilities of SBA-15 and Al-SBA-15 Mesoporous Materials

MRS Advances ◽  
2016 ◽  
Vol 1 (35) ◽  
pp. 2453-2458 ◽  
Author(s):  
Dayton G. Kizzire ◽  
James Thomas ◽  
Sonal Dey ◽  
Hayley Osman ◽  
Robert A. Mayanovic ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Pore Size ◽  
Mesoporous Materials ◽  
High Surface ◽  
Md Simulations ◽  
High Energy ◽  
Hydrothermal Stability ◽  
Synchrotron Source ◽  
Stability Properties

ABSTRACTPeriodic mesoporous materials possess high surface to volume ratio and nano-scale sized pores, making them potential candidates for heterogeneous catalysis, ion exchange, gas sensing and other applications. In this study, we use in situ small angle x-ray scattering (SAXS) and molecular dynamics (MD) simulations to investigate the mechanical and hydrothermal stability properties of periodic mesoporous SBA-15 silica and SBA-15 type aluminosilica (Al-SBA-15) to extreme conditions. The mesoporous SBA-15 silica and Al-SBA-15 aluminosilica possess amorphous frameworks and have similar pore size distribution (pore size ∼9-10 nm). The in situ SAXS measurements were made at the B1 beamline, at the Cornell High Energy Synchrotron Source (CHESS). The mesoporous SBA-15 silica and Al-SBA-15 aluminosilica specimens were loaded in a diamond anvil cell (DAC) for pressure measurements, and, separately, with water in the DAC for hydrothermal measurements to high P-T conditions (to 255 °C and ∼ 114 MPa). Analyses of the pressure-dependent SAXS data show that the mesoporous Al-SBA-15 aluminosilica is substantially more mechanically stable than the SBA-15 silica. Hydrothermal measurements show a small net swelling of the framework at elevated P-T conditions, due to dissolution of water into the pore walls. Under elevated P-T conditions, the Al-SBA-15 aluminosilica shows significantly greater hydrothermal stability than the SBA-15 silica. Our MD simulations show that the bulk modulus value of periodic mesoporous SBA-15 silica varies exponentially with percentage porosity. Molecular dynamics simulations are being made in order to better understand how the pore architecture and the chemical composition of the host structure govern the stability properties of the mesoporous materials.

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