The Computational Study of Pb-based Buckyballs Behavior as Radiation Protectors for Uranium-based Compounds: Molecular Dynamics Approach

doi:10.21203/rs.3.rs-2503880/v1

Download PDF

Research Article

The Computational Study of Pb-based Buckyballs Behavior as Radiation Protectors for Uranium-based Compounds: Molecular Dynamics Approach

https://doi.org/10.21203/rs.3.rs-2503880/v1

This work is licensed under a CC BY 4.0 License

Version 1

posted

You are reading this latest preprint version

In this computational research, the atomic behavior of Pb-based buckyballs (such as Pb₅₀₀, Pb₅₄₀, and Pb₇₂₀) for uranium-based compounds (such as O_0.12U_0.88, O_2.34U, and F₆Na₂U) radiation protection introduced using Molecular Dynamics (MD) approach for nuclear applications. The outputs of this computational simulation approach is reported by kinetic energy, atomic volume, interaction force and interaction energy of defined samples. Computationally, uranium-based compounds modeled by Universal Force Field (UFF) and Embedded Atom Model (EAM) used for Pb-based structure. Simulation results shows the potential energy of simulated structures reached to a negative value after 5 ns. This calculation indicated the atomic stability of modeled nanostructures at T = 300 K and P = 1 bar as initial condition (standard condition). Furthermore, simulation results shows the Pb₅₀₀, Pb₅₄₀, and Pb₇₂₀ buckyballs have appropriate performance for radiation protect procedures. Numerically, by using (mixing) these buckyballs, the kinetic energy of detector ion (He ion) converged to 0.42 eV. Also interaction energy/force between uranium-based compound and Pb-based structures decreases to 1.36eV / 1.61eV/Å value.

Radiation protection

Uranium

Buckyball

Molecular dynamics

Pb-based structure

Radiation protection process is the means for ensuring the safety of operators from the harmful influence of exposure to ionizing radiation. In nuclear power plants, it is important to prove that all radioactive compounds are handled safely [1–3]. Technically, all installation has to comply with all regulations for the licensing steps in nuclear facilities. Also, various structures and electronic equipment must remain operable when exposed to ionizing radiation [4–5]. Nanomaterials are promising structures to radiation protect process. Nanomaterials describe, atom-base structures of which a dimension between 10 to 1000 Å. nanostructures research takes a sample science-based approach to nanotechnology, leveraging advances in structures metrology and produce which have been developed in support of microfabrication research [6–8]. Atomic compounds with structure at the nano-scale often have promising optoelectronical, thermal, and mechanical performance.

Recently, these nanostructures used for radiation protection procedures in numerous academic and industrial projects [9–10]. Tarnuzzer et al. [11] described the ability of designed CeO₂ nanostructures to confer radioprotection. In clinical cases, tumor cells were treated with CeO₂ nanoparticles and irradiated, and tumor cell destruction was estimated. Treatment of non-tumor cells conferred almost 99% protection from radiation-induced cell death, whereas the same concentration indicated no protection of tumor cells. This research group indicated the CeO₂ nanoparticles is shown to confer radioprotection to a normal human breast line but not to a human breast tumor line, MCF-7. Sasani ghamsari et al. [12] presented the UV-protection ability of sol gel-derived thin ZnO-based nanostructures after different exposure intensity. In this laboratory research, SEM, AFM, and UV-visible optical spectroscopy methods were used to describe the atomistic behavior of the ZnO-based nanostructures as a function of the irradiation intensity. Results shows the produced ZnO nanostructures were somewhat transparent under the visible wavelength interval and protective against UV irradiance. Numerically, the UV-protection parameter was 50 + for the synthesized nanostructures, shows that they were excellent radiation shield. So, experimental outputs suggest that the ZnO-based nanostructures have a good potential for usage in the health care applications. Wang et al. [13] introduced the recent reports in electromagnetic radiation protection enabled by the synergism of C-based nanomaterials. These types of nanomaterials and their compounds would energize the advanced electromagnetic radiation protection because of their weight, appropriate corrosion resistance, promising mechanical and thermal performance, broad absorption frequency bandwidth and cost-effectiveness. They reported by optimizing producing of C-based compounds, irradiance protection efficiency enlarged. In other work, Kozlovskiy et al. [14] described the variation in the atomistic performance of Ni-based nanomaterials. In this research, various ions such as B²⁺, Ca⁵⁺, Fe⁷⁺ implemented as target irradiance. This testing process allows to describe the influence of irradiation with different energy losses, as well as the course of the procedure of defects creation inside Ni-based nanomaterials. This research outputs indicated the samples irradiated with B²⁺ and Ca⁵⁺ samples, the main atomic changes are associated with amorphization/texture reorientation, and for samples irradiated with Fe⁷⁺ ions, the formation of low intense peaks characteristic of FeNi is observed. Also, results show that an increase in the crystallinity of nanomaterials has a positive influence of Ca⁵⁺ irradiance on the atomistic arrangement.

Nanomaterials are often grouping as to how many of their dimensions decreases in the nano-scale [15, 16]. A nanoparticle is defined as atomic sample with all dimensions in the nano-scale. The buckyball structure classified in this group. The family is named after buckminsterfullerene (C₆₀), the most famous member, which in turn is named after Buckminster Fuller. The closed fullerenes, especially C₆₀, are also informally called buckyballs for their resemblance to the standard ball of association football [17]. Also, the bulk solid type of pure/mixed fullerenes is called fullerite. As reported in previous researches, MD approach can be implemented to describe nanostructures behavior, appropriately [18–20]. Technically, this method is a computer simulation approach for analyzing the physical movements of particles as a function of time. Yet, Pb-based buckyballs behavior as radiation protectors don’t reported in previous researches. So, in current computational work, the performance of Pb₅₀₀, Pb₅₄₀, and Pb₇₂₀ in eliminate of O_0.12U_0.88, F₆Na₂U, and O_2.34U compound radiations for the first time. We expected our simulation results provide a new/effective method to protect against radiation in the nuclear industry.

In current research, atoms inside a Pb-based buckyballs and uranium-based compounds interact with each other during t = 0.1 fs time steps for 10 ns. Technically, all atomic models were simulated via 2021 version of LAMMPS software [21–23]. By using this package, uranium-based structures simulated as U, O, Na, and F atoms as depicted in Fig. 1 which visualized by ... version of OVITO graphical package[24]. Our MD simulation box has 150 Å lengths in x, y, and z directions. Periodic boundary conditions were used in all directions. Considering the importance of interatomic potential in MD simulation results, the Universal Force Field (UFF) and Embedded Atom Model (EAM) has been applied in the representation of atom-base compounds to perform interaction between particles inside computational box [25–27]. In UFF force-field, possible energy for atomistic samples is represented by a superposition of the bonded and non-bonded forces. Theoretically, non-bonded forces calculated by Lennard-Jones (LJ) potential as Eq. (1) [28],

${\phi _{}}({r_{ij}})=4{\varepsilon _{}}\left[ {{{\left( {\frac{\sigma }{{{r_{ij}}}}} \right)}^{12}} - {{\left( {\frac{{{\sigma _{}}}}{{{r_{ij}}}}} \right)}^6}} \right]$ ${r_{ij}} \leqslant {r_c}$ (1)

here, ε parameter describes the depth of the potential function well, σ parameter describes the distance at which the potential ratio converged to zero, and distance between various particles in modeled samples is resented by r_ij. In LJ formalism, cut-off parameter is shown with r_c,. This computational parameter set to 12 Å [25]. These described parameters in this section listed in Table 1 [25]. Furthermore, bonded term of UFF function don’t implemented in current work. This simplification in our simulations due to the lack of bonding force in modeled structures.

Table 1

The length and energy constants for LJ potential in simulated models [25].
Element	ε(kcal/mol)	σ(Å)
Pb	0.663	4.297
O	0.060	3.500
U	0.022	3.395
Na	0.030	2.983
F	0.050	3.364
He	0.056	2.362

Also, buckball’s particles interaction defined with EAM force-field which formulated as Eq. (2) [26–27]:

$${E}_{i}={F}_{\alpha }\left(\sum _{i\ne j}{\rho }_{\beta }\left({r}_{ij}\right)\right)+\frac{1}{2}\sum _{j\ne i}{\phi }_{\alpha \beta }\left({r}_{ij}\right)$$

where, F constant is the embedding energy which is a function of the atomic electron density ρ, φ is a pair potential interaction, and α and β are the element types of atoms i and j. To describe the atomic displacement, Newton’s formalism at the nano-scale systems is applied as the gradient of the force-field function [29–30],

$${F_i}=\sum\limits_{{i \ne j}} {{F_{ij}}={m_i}\frac{{{d^2}{r_i}}}{{d{t^2}}}={m_i}\frac{{d{v_i}}}{{dt}}}$$

$${F_{ij}}={\text{ }} - grad{\text{ }}{V_{ij}}$$

After force-field defining, computational ensemble used to initial conditions in current simulations. The NPT algorithm is implemented in our atomistic simulations to equilibrate the pressure and temperature of modeled samples [31–32]. This computational algorithm equilibrates the defined structures at T₀ = 300 K and P₀ = 0 bar with 0.01/0.1 damping ratio for temperature/pressure parameter.

After simulation settings defining in MD box, simulations in this computational study carried out as fellow:

Step 1: The uranium compound with/without Pb-based buckyball was simulated with UFF/EAM force-field and equilibrated by NPT algorithm for 5 ns. For this purpose, atomic structures temperature and pressures set at 300 K, and 1 bar, respectively. After, atomic equilibrium phase, the physical stability of simulated structures reported by the temperature and total energy calculating.

Step 2: Next, atomic interaction between uranium-based compound and free He atom (detector) calculated for 50000000 time steps (5ns). Computationally, in our simulation NVE ensemble used with/without Pb-based buckyball [33–34]. After atomic interaction occur, physical parameters such as: kinetic energy, interaction energy, interaction force, and structure volume are reported to describe the atomic behavior of buckyball compound for radiation protection process. Our computational study details listed in Table 2.

Table 2

MD simulation settings inside computational box.
Computational Parameter	Value/Setting
Computational Box Length	150×150×150 Å³
Boundary Condition	Periodic
Initial Temperature	300 K
Initial Pressure	1 bar
Time Step	1 fs
Temperature Damping Ratio	0.01
Pressure Damping Ratio	0.1
Equilibrium Time	5 ns
Total Simulation Time	10 ns

3.1. Equilibration Phase of Modeled Samples

Firstly, the atomic performance of uranium-based compound and Pb-based buckyballs was described at 300 K and 1 bar (standard condition). MD outputs in this step indicated the position of various particles inside defined compound computationally adopted with UFF and EAM force-fields. This phase of simulated structures reported by temperature and energy (total) calculating. The temperature variation of modeled samples by computational time passing showed in Fig. 2. From this calculation, we concluded the simulation settings operate appropriately and all compounds reached to physical stability after 5000000 time steps. Physically, this stability at initial condition arises from atomic oscillation amplitude decreasing during MD simulations done. Furthermore, Fig. 3 shows the energy (total) changes of uranium-based compound and Pb-based buckyballs system as a function of simulation time. From this figure, the total energy converged after 5 ns to constant value. Numerically, total energy of O_0.12U_0.88- Pb₅₀₀ system reached to -272.369 eV. This quantity has reciprocal relation with interatomic distance and by enlarging the total energy value, the physical stability of target structure increased, too. By using Pb₅₄₀ buckyball instead Pb₅₀₀ one, these atomic structures don’t disrupt and so, equilibrium phase can be identified after 5 ns. We can say, temperature of atomic systems with Pb₅₄₀ buckyball reached to 300 K. Also, atomic stability of buckyball-uranium increases by Pb₅₄₀ inside MD box. Numerically, by using Pb₅₀₀ and Pb₅₄₀ buckybals of pristine structures converged to -272.369 eV and − 342.31 eV, respectively.

This performance arises from atomic force between uranium and Pb based compounds. By total energy enlarging, the atomic stability of defined system increased. So, Pb₅₄₀ buckybal optimized the modeled compound performance for radiation protection applications.

3.2 Atomic Behavior of Uranium Compound and Pb-based Buckball

In the first step of this section, we describe atomic interaction between O_0.12U_0.88 compound and He ion. For this purpose, kinetic energy and interaction energy/force reported. Figure 4 indicated kinetic energy of He ion as a function of MD simulation time. From this figure, we conclude radiation of uranium based compound cause displacement of ion. Numerically, kinetic energy of He ion increased from 0 to 32.24 eV. To more description of this atomic process interaction energy/force between ion and uranium-based structure calculated. Figure 5 shows these two parameters changes from 0 to 5 ns time line. The positive ratio of interaction energy/force (19.91eV / 37.73eV/Å) shows repulsive interaction between two structures. Next, Pb₅₀₀ buckyball inserted to MD box as shown in Fig. 1. This nanoparticle adding to pristine configuration cause radiation protection for He ion. By using Pb₅₀₀ structure in current work cause kinetic energy decreasing of ion to 4.02 eV. Also, interaction energy/force between ion and uranium-based structure reach to 10.73eV / 16.92 eV/Å values which this numerous decreasing indicated radiation protection with Pb₅₀₀ buckyball. The time evolution of simulated structures depicted in Fig. 6.

In the second step of this section, we replaced Pb₅₀₀ buckyball with Pb₅₄₀ one. By using Pb₅₄₀ structure, the physical stability inside MD box can be detected (see Fig. 7). Simulation outputs predicted 3.42 eV value for kinetic energy of He ion after t = 5 ns. Also, interaction energy/force between He ion and O_0.12U_0.88 is 8.80 eV / 13.92 eV/Å in the final step of our MD simulation as reported in Fig. 8. So, we can say using Pb₅₄₀ strucutre protected He ion effectively from uranium compound radiation. Physically, by Pb atoms increasing inside simulation box, the replusive force between buckyball and uranium-based compound increases and this atomic evolution cause improvement radiation protect process.

In the final Step of our MD simulations, Pb₇₂₀ buckyball added to pristine compounds. By using Pb₅₀₀/ Pb₅₄₀ and Pb₇₂₀ structures, the radiation protection process effectively increased. As reported before, Pb atoms number increasing cause interaction between uranium-based compound and buckyballs improved and finally lesser atomic force implemented to He ion as test particle. Our modeled structure in this section depicted in Fig. 9. Numerically, by using Pb₅₀₀/ Pb₅₄₀ and Pb₇₂₀ buckballs simulataneously, the kinetic energy of He ion decreases to 1.36 eV and 0.42 eV, respectively (see Fig. 10) This atomic evolution arises from uranium-based compound and Pb-based buckyballs. The interaction energy/force between these two structures converged to 4.28eV /5.45 eV/Å and 1.36 eV / 1.61 eV/Å, (respectively) as depicted in Fig. 11.

To analyze atomic stability of simulated structures, volume of them reported in this section. For total volume calculation in current study, OVITO software used. Figure 12 depicted total volume changes of defined compounds. As shown in this figure by MD time passing, physical stability of defined compounds can be detected. This parameter for Pb₇₂₀/ Pb₅₀₀ compound varies from 7866.86 Å³ to 7994.25 Å³. Furthermore, total volume of Pb₇₂₀/ Pb₅₄₀ structure varies from 7866.86 Å³ to 7893.32 Å³ at initial and final time steps of current study, respectively. Physically, reported stability of atomic compound arises from attraction force between Pb atoms inside MD box. After appropriate performance of Pb₇₂₀/ Pb₅₀₀ and Pb₇₂₀/ Pb₅₄₀ in radiation protect of O_0.12U_0.88 compound, these atomic structures protection behaviors reported for O_2.34U, and F₆Na₂U uranium-based compounds. MD outputs indicated appropriate behavior of defined Pb-based compounds in other uranium-based structures radiation protection process. Numerically, kinetic energy of test ion (He ion) and interaction energy/force between this ion and Pb-based structure converged to 0.47 eV and 1.35 eV / 1.57 eV/Å values after t = 5 ns (as reported in Tables 3 and 4). Furthermore, volume of Pb-based structures reach to 7866.86 Å³ and 7888.25 Å³ value at final step of current MD research. Volume calculation for O_2.34U, and F₆Na₂U compounds inside Pb₇₂₀/ Pb₅₀₀ and Pb₇₂₀/ Pb₅₄₀ reported in Table 3 and 4, respectively. So, MD simulations indicated Pb₇₂₀/Pb₅₀₀ and Pb₇₂₀/Pb₅₄₀ effectively reduce radiation of various uranium based compound and should be used effectively to radiation protection procedures.

Table 3

The numerous value of kinetic energy of He atom and interaction energy/force between various uranium-based compound and He ion after t = 5 ns in presence Pb₅₀₀/Pb₇₂₀ structure.
Uranium-based Compound Type	Kinetic Energy(eV)	Interaction Energy(eV/Å)	Interaction Force(eV/Å)
O_0.12U_0.88	1.36	4.28	5.45
O_2.34U	1.30	4.22	5.43
F₆Na₂U	1.33	4.19	5.46

Table 4

The numerous value of kinetic energy of He atom and interaction energy/force between various uranium-based compound and He ion after t = 5 ns in presence Pb₅₄₀/Pb₇₂₀ structure.
Uranium-based Compound Type	Kinetic Energy(eV)	Interaction Energy(eV/Å)	Interaction Force(eV/Å)
O_0.12U_0.88	0.42	1.36	1.61
O_2.34U	0.43	1.38	1.58
F₆Na₂U	0.47	1.35	1.57

In current computational research described the Pb-based buckyballs behavior on the radiation protection process of various uranium-based compounds such as O_0.12U_0.88, O_2.34U, and F₆Na₂U mixtures by using the Molecular Dynamics (MD) approach. The chemical interaction between atomic compounds is described via Universal Force Field (UFF) and Embedded Atom Model (EAM) force-fields for uranium-based compound and Pb-based buckyballs. The physical equilibrium phase detection shows these force fields are good functions to define the atomic behavior of nanocompounds. MD outputs indicated the Pb₅₄₀/Pb₇₂₀ compound have optimum behavior for radiation protection procedures. Numerically, MD simulation outputs indicated:

The potential energy of Pb buckyballs and uranium-based compound converged to -342.301 eV after 5 ns.
The kinetic energy of He ion as test particle in presence of uranium-based structure and Pb₅₄₀ converged to 4.02 eV .
The interaction energy/force between He ion and uranium-based compound decreases to 10.73 eV / 16.92 eV/Å value in presence of Pb₅₄₀ buckyball.
By optimizing defined buckyball, interaction energy/force between He ion and uranium-based compound decreases to 1.36 eV / 1.61 eV/Å (minimum value).
The total volume of Pb₅₄₀/Pb₇₂₀ structure converged from 7866.86 Å³ to 7893.32 Å³ after 5 ns. This calculation shows atomic stability of Pb-based compounds after radiation protection process.

These reported results indicated the use of Pb₅₄₀/Pb₇₂₀ structure improves the radiation protection process of uranium-based structures. So, it is expected various Pb buckyballs can may be used for radiation dismiss applications for nuclear purposes.

F_ij, intermolecular force on particle i by j one;

m, atomic mass;

r_c, cutoff distance;

r_ij, distance between i and j particles;

t, time;

r_i, atomic position;

v_i, atomic velocity;

V, potential function;

Greek symbols

ε, energy constant in Lennard-Jones formalism;

σ, distance constant in Lennard-Jones formalism;

φ_αβ, pair-wise component in Embedded Atom Model;

ρ_β, electron charge density component in Embedded Atom Model;

Conflicts of interest/Competing interests The authors declare that they have no conflicts of interest.

Ethics approval N/A

Consent to participate N/A

Consent for publication N/A

Availability of data and material Data available on request from the authors.

Code availability LAMMPS main inputs available on request from the authors.

Authors' contributions Mohammad Pour Panah: Designed the analysis, Performed the analysis. Roozbeh Sabetvand: Designed the analysis, proof reading.

Swensen, Stephen J.; Duncan, James R.; Gibson, Rosemary; Muething, Stephen E.; LeBuhn, Rebecca; Rexford, Jean; Wagner, Carol; Smith, Stephen R.; DeMers, Becky (2014). "An Appeal for Safe and Appropriate Imaging of Children". Journal of Patient Safety. 10 (3): 121–124. doi:10.1097/pts.0000000000000116. PMID 24988212.
"Image Gently". www.imagegently.org. Alliance for Radiation Safety in Pediatric Imaging (the Image Gently Alliance). Retrieved 2016-02-08.
Advances in kilovoltage x-ray beam dosimetry by Hill et al in http://iopscience.iop.org/0031-9155/59/6/R183/article
Seco, Joao; Clasie, Ben; Partridge, Mike (Oct 2014). "Review on the characteristics of radiation detectors for dosimetry and imaging". Physics in Medicine and Biology. 59 (20): R303–R347. Bibcode:2014PMB....59R.303S. doi:10.1088/0031-9155/59/20/R303. PMID 25229250. S2CID 4393848.
Fan, W.C.; et al. (1996). "Shielding considerations for satellite microelectronics". IEEE Transactions on Nuclear Science. 43 (6): 2790–2796. Bibcode:1996ITNS...43.2790F. doi:10.1109/23.556868.
Drexler, K. Eric (1986). Engines of Creation: The Coming Era of Nanotechnology. Doubleday. ISBN 978-0-385-19973-5.
Drexler, K. Eric (1992). Nanosystems: Molecular Machinery, Manufacturing, and Computation. New York: John Wiley & Sons. ISBN 978-0-471-57547-4.
Hubler, A. (2010). "Digital quantum batteries: Energy and information storage in nanovacuum tube arrays". Complexity. 15 (5): 48–55. doi:10.1002/cplx.20306. S2CID 6994736.
Shinn, E. (2012). "Nuclear energy conversion with stacks of graphene nanocapacitors". Complexity. 18 (3): 24–27. Bibcode:2013Cmplx..18c..24S. doi:10.1002/cplx.21427. S2CID 35742708.
Elishakoff,I., D. Pentaras, K. Dujat, C. Versaci, G. Muscolino, J. Storch, S. Bucas, N. Challamel, T. Natsuki, Y.Y. Zhang, C.M. Wang and G. Ghyselinck, Carbon Nanotubes and Nano Sensors: Vibrations, Buckling, and Ballistic Impact, ISTE-Wiley, London, 2012, XIII+pp.421; ISBN 978-1-84821-345-6.
Tarnuzzer, R. W., Colon, J., Patil, S., & Seal, S. (2005). Vacancy Engineered Ceria Nanostructures for Protection from Radiation-Induced Cellular Damage. Nano Letters, 5(12), 2573–2577. doi:10.1021/nl052024f.
Sasani Ghamsari, M., Alamdari, S., Han, W., & Park, H.-H. (2016). Impact of nanostructured thin ZnO film in ultraviolet protection. International Journal of Nanomedicine, Volume 12, 207–216. doi:10.2147/ijn.s118637.
Wang, C., Murugadoss, V., Kong, J., He, Z., Mai, X., Shao, Q., … Guo, Z. (2018). Overview of Carbon Nanostructures and Nanocomposites for Electromagnetic Wave Shielding. Carbon. doi:10.1016/j.carbon.2018.09.006.
Kozlovskiy, А., Shlimas, D., & Zdorovets, М. (2019). Investigation of the effect of ionizing radiation on the structural and conductive characteristics of Ni nanostructures. Vacuum, 163, 103–109. doi:10.1016/j.vacuum.2019.02.015.
Buzea, Cristina; Pacheco, Ivan; Robbie, Kevin (2007). "Nanomaterials and Nanoparticles: Sources and Toxicity". Biointerphases. 2 (4): MR17–MR71. arXiv:0801.3280. doi:10.1116/1.2815690. PMID 20419892. S2CID 35457219.
Sadri, Rad (1 January 2018). "A facile, bio-based, novel approach for synthesis of covalently functionalized graphene nanoplatelet nano-coolants toward improved thermo-physical and heat transfer properties". Journal of Colloid and Interface Science. 509: 140–152. Bibcode:2018JCIS..509..140S. doi:10.1016/j.jcis.2017.07.052. PMID 28898734.
Hubler, A.; Osuagwu, O. (2010). "Digital quantum batteries: Energy and information storage in nanovacuum tube arrays". Complexity: NA. doi:10.1002/cplx.20306.
Jolfaei, N. A., Jolfaei, N. A., Hekmatifar, M., Piranfar, A., Toghraie, D., Sabetvand, R., & Rostami, S. (2019). Investigation of thermal properties of DNA structure with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches. Computer Methods and Programs in Biomedicine, 105169. doi:10.1016/j.cmpb.2019.105169.
Sabetvand, R., Ghazi, M.E. & Izadifard, M. (2020). Studying temperature effects on electronic and optical properties of cubic CH3NH3SnI3 perovskite. J Comput Electron 19, 70–79. doi:10.1007/s10825-020-01443-3.
Ashkezari, A. Z., Jolfaei, N. A., Jolfaei, N. A., Hekmatifar, M., Toghraie, D., Sabetvand, R., & Rostami, S. (2019). Calculation of the thermal conductivity of Human Serum Albumin (HSA) with equilibrium/non-equilibrium molecular dynamics approaches. Computer Methods and Programs in Biomedicine, 105256. doi:10.1016/j.cmpb.2019.105256.
Plimpton, S. (1995). Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics, 117(1), 1–19. doi:10.1006/jcph.1995.1039.
Plimpton, S. J., & Thompson, A. P. (2012). Computational aspects of many-body potentials. MRS Bulletin, 37(05), 513–521. doi:10.1557/mrs.2012.96.
Aktulga, H. M., Fogarty, J. C., Pandit, S. A., & Grama, A. Y. (2012). Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 38(4-5), 245–259. doi:10.1016/j.parco.2011.08.005.
Stukowski, A. (2009). Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18(1), 015012. doi:10.1088/0965-0393/18/1/015012.
Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., & Skiff, W. M. (1992). UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of the American Chemical Society, 114(25), 10024–10035. doi:10.1021/ja00051a040.
Daw, Murray S.; Mike Baskes (1984). "Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals". Physical Review B. American Physical Society. 29 (12): 6443–6453. Bibcode:1984PhRvB..29.6443D. doi:10.1103/PhysRevB.29.6443.
Daw, Murray S.; Foiles, Stephen M.; Baskes, Michael I. (1993). "The embedded-atom method: a review of theory and applications". Mat. Sci. Eng. Rep. 9 (7–8): 251. doi:10.1016/0920-2307(93)90001-U.
Jones, J. E. (1924). "On the determination of molecular fields. —II. From the equation of state of a gas". Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character. 106 (738): 463–477. Bibcode:1924RSPSA.106..463J. doi:10.1098/rspa.1924.0082. ISSN 0950-1207.
D. C. Rapaport (1996) The Art of Molecular Dynamics Simulation. ISBN 0-521-44561-2.
Tamar Schlick (2002) Molecular Modeling and Simulation. Springer. ISBN 0-387-95404-X.
Balkanski, M.; Wallis, R.F. (2000). Semiconductor Physics and Applications. Oxford University Press. ISBN 0198517408.
Alton, G. D. (1988). "Characterization of a cesium surface ionization source with a porous tungsten ionizer. I". Review of Scientific Instruments. 59 (7): 1039–1044. Bibcode:1988RScI...59.1039A. doi:10.1063/1.1139776.
Swope, William C.; H. C. Andersen; P. H. Berens; K. R. Wilson (1 January 1982). "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters". The Journal of Chemical Physics. 76 (1): 648 (Appendix). Bibcode:1982JChPh..76..637S. doi:10.1063/1.442716.
Frenkel, Daan; Smit, Berend (2002). Understanding molecular simulation from algorithms to applications (2nd ed.). San Diego: Academic Press. ISBN 978-0122673511.

Download PDF

Version 1

posted

You are reading this latest preprint version

The Computational Study of Pb-based Buckyballs Behavior as Radiation Protectors for Uranium-based Compounds: Molecular Dynamics Approach

Status:

Version 1

Abstract

Figures

1. Introduction

2. Details Of Md Simulations

3. Simulations Outputs And Discussion

3.1. Equilibration Phase of Modeled Samples

3.2 Atomic Behavior of Uranium Compound and Pb-based Buckball

4. Conclusion

Nomenclature

Declarations

References

Status:

Version 1