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Questions related from Ma Zhaoyang
I am currently studying the nanoindentation of solids; currently I can obtain the Young's modulus and hardness of the solid material. However, I wanna observer the deformation process (especially...
02 December 2018 1,848 2 View
Dear all, I have alpha-quartz powders and I did 3 hours XRD scan for these powders both at 30 degrees Celsius and 450 degrees Celsius (there exists no phase transformation at this temperature)....
24 July 2018 656 3 View
How to generate animation movies using OVITO (scientific data visualization and analysis software for atomistic simulation models)? I already performed the molecular dynamics simulation of...
20 February 2018 8,751 3 View
Is granite granular material? If not, what about other types of rock? say sandstone or diorite?
16 January 2018 9,179 8 View
I wanna model the proppant placement in the hydraulic fracture using molecular dynamics, but I am the beginner of MD, I read some articles about the modelled shape of research object (mainly,...
14 December 2017 8,543 4 View
The impact of degree of saturation on the mechanical and transport properties of clay are still open at microscale, I want to know how to characterize/represent the degree of saturation in...
04 December 2017 3,304 2 View
UO22+ is the product of high-level radioactive waste or other wastes (i.e., low or intermediate level radioactive waste)? What the usual product of high-level radioactive waste?
04 December 2017 490 5 View
Most products of high-level radioactive waste (HLRW) are cations, is there any anions? Smectite clay is used as barrier for hazardous waste retention and confinement. It is a powerful material to...
04 December 2017 2,131 4 View
In recent years, the Excavation Disturbed or Damaged zone (EDZ) has been a focus of continuous international research activities, covering the key processes, phenomena and features associated with...
03 December 2017 6,921 7 View
What's the difference between spent fuel and high-level radioactive waste, are they the same concept?
03 December 2017 300 6 View
During the low-level radioactive waste disposal, this process is usually accompyed by the acid-modification of clays, for example, nitric acid was adopted to prepare liquid radioactive waste for...
30 November 2017 5,440 1 View
What's the difference between disposal and storage during the high-level radioactive waste disposal?
30 November 2017 1,016 9 View
Claystone is being investigated in many countries as a potential host rock for the final disposal of high-level radioactive waste (HLW). Two types of clay, ductile clay (e.g. the Opalinus Clay in...
30 November 2017 906 6 View
During the high-level radioactive waste (HLRW) disposal experiment, the temperature of butter materials is generally thought to be less than 100 degree centigrade. A thermal limit of about 100 C...
29 November 2017 1,282 3 View
What's the difference between Brownian dynamics and molecular dynamics? Are they any correlations between them?
27 November 2017 3,879 4 View
During the high-level radioactive waste (HLRW) disposal, because the very low hydraulic permeability of compacted clay, molecular diffusion is the predominant mass transfer process in these...
27 November 2017 1,168 7 View
What‘s the difference between First-Principles Metadynamics and First-Principles molecular dynamics?
26 November 2017 4,415 4 View
The multi-barrier concept is adopted and applied for different types of radioactive waste. In principle, the multi-barrier consists of three successive barriers: waste packages, the engineered...
26 November 2017 7,332 3 View
Clays are considered as suitable materials for the geological storage of toxic and radioactive waste, however, it is generally believed that the nuclear waste are buried at very deep, say 2 km...
24 November 2017 4,563 5 View
Because molecular dynamics simulations are hindered by its length scale and time scale, I wanna know what's the biggest number of atoms that current computers/clusters can performed or any...
21 November 2017 4,285 6 View
When rocks (poly-crystalline materials) are heat treated, its microstructure may changes, what will happen to its crystal or grains? will there be any grain growth or recrystallization?
21 November 2017 2,125 5 View
I read one paper Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz and I wanna know what's the usage of shock wave compression? I mean what this method can normally be used for...
20 November 2017 1,959 2 View
What's the molecular statics and what's the difference between molecular statics and molecular dynamics? In general, molecular statics can be used to simulate what?
20 November 2017 7,210 2 View
I read one paper Approach to failure in porous granular materials under compression it referred to "using discrete element method to investigate the fracture of sedimentary rocks under uniaxial...
15 November 2017 3,684 4 View
What's the difference between hydrodynamics and thermodynamics? Are there any relationships between them?
15 November 2017 9,246 4 View
I read one paper and it refers to "Distribution of alkanes and water in organic pores of shale, referred to as kerogen, is essential information required for estimation of shale-reservoir oil- and...
15 November 2017 445 1 View
According to the Hall–Petch relationship, the strength of the materials grows with a decrease in the grain size. If I wanna study the impact of grain size on the mechanical properties of rocks...
14 November 2017 9,174 3 View
What's the advantage of non-equilibrium molecular dynamics (NEMD) when compared to equilibrium molecular dynamics (EMD)? In what conditions should we choose NEMD?
14 November 2017 8,784 3 View
Because the nanopores have a great significance to the fluid flow (flow pattern, flow velocity, etc) and heat transfer, cause I wanna investigate the fluid flow in nanopores of granite at enhanced...
13 November 2017 8,544 3 View
During the molecular dynamics simulations, if we do not know to choose which potential functions (force field), what should we do? How to choose the correct force field (aka, inter-atomic potentials)?
12 November 2017 9,385 8 View
Atomistic simulation methods include three techniques: (1) classical molecular dynamics (MD), (2) tight-binding molecular dynamics (TBMD), and (3) the density functional theory (DFT). What's the...
11 November 2017 5,251 3 View
What's the relationship between particle model and molecular dynamics?
09 November 2017 6,571 3 View
What's the normal granularity (grain size) of granite at the enhanced geothermal systems (EGS)? Since the grain size is affected by many factors, for example, cooling rate, folded sedimentary...
09 November 2017 3,330 4 View
What‘s does non-linear mechanics mean? Any examples of this concept? How to characterise the non-linear mechanics in rock engineering, are they any typical problems of non-linear mechanics?
08 November 2017 2,788 7 View
During the hydraulic fracturing, fracture propagates and coalesces, in which process, bond breaking happens, this process is exothermic reaction or endothermic reaction? I know that a small...
08 November 2017 8,836 1 View
As we all know, most rocks are composed of multi kinds of minerals, take granite for example, it is composed of quartz, feldspar and mica, however, there are also rocks composed of a single...
08 November 2017 1,181 13 View
I read some articles and some authors chose to adopt the MC method, while others chose MD method, what's the relationship/link between the two method.
06 November 2017 1,838 10 View
Since both the quantum methods and molecular dynamics methods can be adopted to model the fracture progress of materials, what's the difference between them besides the scale limitation of the...
06 November 2017 9,097 13 View
Currently, due to the limitations of continuum methods, discrete methods become increasing popular, however, to the best knowledge of mine, it seems that molecular dynamics is not prevalent in...
02 November 2017 4,598 5 View
I know that chemical bonds can be divided into three categories, namely, ionic bonds, metallic bonds, and covalent bonds. During the molecular dynamics simulation of rocks, what's the chemical...
02 November 2017 7,618 3 View
What're common minerals and chemical elements of granite?
02 November 2017 350 11 View
What's the advantage of Molecular dynamics compared with DEM (discrete element method)?
01 November 2017 5,097 3 View
I read some articles about the molecular dynamics simulation, in which some simulations adopting the reactive force-field while other simulations using the non-reactive force-field, so what's the...
01 November 2017 9,441 10 View
I read some papers about simulation of condensed matter using molecular dynamics (MD) methods, and I wanna perform MD simulation to mimic rock behaviour, so here is the question, is rock mineral a...
30 October 2017 713 3 View
Due to the limitation of the spatial and temporal scale of molecular dynamics, usually, the spatial scale is less than 1 mm. Therefore, knowing the single crystal size of common minerals, for...
30 October 2017 9,829 4 View
By “first-principles” one understands the use of the fundamental quantum mechanical laws of nature and nothing else. While molecular dynamics simulation can simulate the problem of atomic or...
30 October 2017 6,426 5 View
