Simulated liquid

This study focuses on investigating the effect of negative pressure on the structure and diffusion processes of Silicon dioxide at liquid nitrogen temperature. The insights gained from this study will serve as a foundation for future experimental research aimed at the development and manufacturing of advanced materials.

11p viengfa 28-10-2024 1 1   Download

In this research, Molecular Dynamics (MD) simulations were conducted to explore the temperature effect on the microstructure and phase transition of the Ag0.25Au0.75 alloy. The findings reveal that as the temperature rises, the material's phase transition switches from crystalline to liquid and vice versa.

9p viengfa 28-10-2024 2 1   Download

In our study, we used molecular dynamics simulation (MD) to study diffusion mechanism in liquid MgO at a temperature of 3800K at a pressure ranging from 0 to 25 GPa. The calculated results and analysis of dynamical properties, spatially heterogeneous dynamics and diffusion mechanisms in MgO liquids will be reported in detail in this work.

10p tamynhan8 04-11-2020 14 3   Download

The diffusion coefficient is found to be a product of the rate of LDF and mean square displacement of Fe particles per LDF. The diffusion is realized by two types of activated LDFs. First type is accompanied by frequent back-and-forth movements of Fe particles. The second type causes the random movement of Fe particles.

7p tamynhan8 04-11-2020 8 1   Download

To clarify the local environment of atoms, we apply the oxygen simplex (OS) which is characterized by the size, forming oxygen atom types and the number of sodium atoms located inside the OS. The simulation shows that the liquid comprises the Si-O network and sodium atoms are distributed through different OS types forming by four O atoms.

8p tamynhan6 14-09-2020 12 1   Download

In this study, reaction rates of the thermal decomposition reaction of 13 kinds of nitrates, which are main constituents of simulated HLLW (sHLLW), were investigated using thermogravimetrical instrument in a range of room temperature to 1000 °C.

7p christabelhuynh 30-05-2020 10 1   Download

This paper will present the progress in the project with respect to liquid metal cooled reactor thermal-hydraulics (liquid metal heat transfer, fuel assembly thermal-hydraulics, pool thermal-hydraulics, and system thermal-hydraulics).

8p christabelhuynh 29-05-2020 10 2   Download

The goal of this study is to demonstrate and quantify the impact that the uncertainty in thermophysical properties has on key metrics of thermal hydraulic importance for MSRs, in particular on the heat transfer coefficient. In order to achieve this, computational fluid dynamics (CFD) simulations using the RANS k-ω SST model were compared to published experiment data on molten salt.

13p christabelhuynh 29-05-2020 19 1   Download

The dynamic properties of iron liquid (Fe) are studied by molecular dynamics (MD) simulation. We trace the evolution of local density fluctuations (LDFs) in Fe liquid over the simulation time and in the 300-2300 K temperature range. The result simulation reveals that atomic diffusion is realized through the LDFs and the high localization LDFs at low temperature in the iron liquid is the cause of the anomalous dynamics slowdown. We find that the diffusion depends on both rate of LDFs and the averaged square displacement of particles Fe as one LDF occurs.

6p blackwidow123 15-06-2018 28 3   Download

In  Molecular simulation of nanoparticle diffusion at fluid interfaces molecular dynamics simulations are used to exam- ine the transport properties of a nanoparticle in both bulk solvent and at a liquid–liquid interface. Specifically it aims to address the effect of interfacial adsorption on the diffusion of nanoparticles (at low concentration).

5p hoquangbio 22-07-2015 27 2   Download

The HIV-1 encoded virus protein U (VpU) is required for efficient viral release from human host cells and for induction of CD4 degradation in the endoplasmic reticulum. The cytoplasmic domain of the membrane protein VpU (VpUcyt) is essential for the latter activity. The structure and dynam-ics of VpUcyt were characterized in the presence of membrane simulating dodecylphosphatidylcholine (DPC) micelles by high-resolution liquid state NMR.

16p viettel02 20-02-2013 46 3   Download