Wyniki wyszukiwania - BazTech

1

Nitrosubstituted analogs of isoxazolines and isoxazolidines: a surprising estimation of their biological activity via molecular docking

Zawadzińska Karolina, Gostyński Bartłomiej

Scientiae Radices

|

2023

|

Vol. 2, Iss. 1

25--46

EN

The biological activities in the field of antimicrobial application of trihalomethylated isoxazolines and isoxazolidines were investigated by means of molecular docking. In our work, we compared these two groups of heterocyclic compounds due to their strength of non-covalent binding affinity with several exemplary proteins that are known to partake in various biological processes. The obtained results show that the investigated compounds possess higher binding affinities to selected proteins than many hitherto known and applied compounds.

2

Effect of rubber particles on impact resistance of concrete at a temperature of - 20 ℃

Yu Yong, Jin Zuquan, Zhu Han, Song Huamiao

Archives of Civil and Mechanical Engineering

|

2021

|

Vol. 21, no. 3

383--396

EN

Studies have shown that rubberised concrete is a potential pavement material. Pavement materials are generally expected to possess concrete with high impact resistance, especially in regions where winter temperatures remain lower than the freezing point for long periods. However, knowledge about the performance of rubberised concrete on impact under low temperatures is still limited. In this study, experiments were conducted to evaluate the compressive strength, elasticity modulus, bending strength, and impact resistance of rubberised concrete at room temperature (20 °C) and at a sub-zero temperature (− 20 °C). Meanwhile, a new U-shaped specimen drop-weight test was performed as an impact test. The results indicated that although the impact toughness of both rubberised and plain concrete types decreased at low temperatures, rubber particles also had positive effects on concrete impact resistance at − 20 °C. In addition to macroscopic tests, mercury injection and molecular dynamics simulations were performed to understand the mechanism through which rubber particles improve the impact resistance of concrete at low temperatures. The pores that could not freeze accounted for 1.55% of the total pores in plain concrete; this value was 2.36% in concrete with a rubber particle density of 50 kg/m3. From the results of this study, we can conclude that the addition of rubber can change the distribution of water or ice in concrete pores, which leads to an improvement in the toughness of concrete at a low temperature (- 20 °C).

3

Molecular Dynamics Simulations of Thermal Conductivity of Penta-Graphene

Muna Isyna, Winczewski Szymon

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

|

2020

|

Vol. 24, No 3

191--220

EN

The thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for the [100] direction) at the room temperature of 300 K is about 18.7 W/(m K), which is much lower than the thermal conductivity of graphene. As the temperature increases, the thermal conductivity of PG is decreasing because, unlike graphene, PG has lower phonon group velocities and few collective phonon excitations. The obtained dependence of the thermal conductivity on the temperature can be described as κ ∼ T −0.32. For the [110] direction the thermal conductivity at the room temperature of 300 K is very similar: about 17.8 W/(m K). In this case, the temperature dependence follows the κ ∼ T −0.3 relation. Our investigations reveal that the thermal conductivity of PG is isotropic, meaning that heat transport behavior is independent of the heat flow direction. Our results indicate that the thermal conductivity of PG depends in an interesting way on the applied strain: nonmonotonic up-and-down behavior is observed. The thermal conductivity increases between strains from 0% up to 12.5%, and it decreases above a strain of 12.5%. Our investigation highlights the fascinating thermal transport properties of penta-graphene. The ultra-low thermal conductivity, the decreasing thermal conductivity with the increasing temperature, and the ultra-high mechanical strength of PG show that PG possesses a great potential in thermoelectric and nanomechanics applications. We hope that these findings, made by means of simulations, will become a bridge to inspire and encourage the experimental works, especially in the synthesis of PG.

4

Application of the neural networks for developing new parametrization of the Tersoff potential for carbon

Nwachukwu Anthony Chukwuemeka, Winczewski Szymon

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

|

2020

|

Vol. 24, No 4

299--333

EN

Penta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3- bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the T05 potential by searching for its parameters giving a better reproduction of the structural and mechanical properties of the PG known from the ab initio calculations. We did this using Molecular Statics (MS) simulations and Neural Network (NN). Our test set consisted of the following structural properties: the lattice parameter a; the interlayer spacing h; two lengths of C-C bonds, d1 and d2 respectively; two valence angles, O1 and )2, respectively. We also examined the mechanical properties by calculating three elastic constants, C11, C12 and C66, and two elastic moduli, the Young’s modulus E and the Poisson’s ratio v. We used MS technique to compute the structural and mechanical properties of PG at T =0 K. The Neural Network used is composed of 2 hidden layers, with 20 and 10 nodes for the first and second layer, respectively. We used an Adams optimizer for the NN optimization and the Mean Squared Error as the loss function. We obtained inputs (about 80 000 different sets of potential parameters) for the Molecular Statics simulation by using randomly generated numbers. The outputs from these simulations became the inputs to our Neural Network. The Molecular Statics simulations were done with LAMMPS while the Neural Network and other computations were done with Python, Pytorch, Numpy, Pandas, GNUPLOT and Bash scripts. We obtained a parameterization which has a slightly better accuracy (lower relative errors of the calculated structural and mechanical properties) than the original parameterization.

5

Study of alkanethiol-based self-assembled monolayers coated with poly(methyl methacrylate) of various tacticity

Kozik Tomasz, Śniechowski Maciej, Łużny Wojciech

Polimery

|

2020

|

T. 65, nr 9

598--604

EN

Self-assembled monolayers (SAMs) have a large variety of applications. One particular ap-plication of alkanethiol-based SAMs is tuning the work function of metallic surfaces. In a recent study, it was determined that depositing a poly(methyl methacrylate) layer on selected SAMs further shifts the work function. The effect is sensitive to tacticity and neither the reason behind this nor the exact mechanism of the interaction was determined. The aim of this work is to study the problem by use of molecular dynamics simulations.

PL

Jednym zlicznych zastosowań samoorganizujących się monowarstw (SAMs) jest mody-fikacja pracy wyjścia powierzchni metalicznych. Wliteraturze można znaleźć opracowania dotyczące depozycji cienkich warstw poli(metakrylanu metylu) na wybranych samoorganizujących się monowar-stwach na bazie alkanotioli, prowadzącej do dalszych zmian wartości pracy wyjścia całej struktury. Uzyskany efekt wydaje się być zależny od taktyczności polimeru, jednakże wbadaniach eksperymen-talnych nie udało się określić przyczyn tego zjawiska. Wniniejszej pracy wspomniany efekt zbadano za pomocą symulacji komputerowych metodą dynamiki molekularnej.

6

System wykorzystujący technologie mobilne służący do testowania czasu reakcji

Woś Michał, Zdzioch Artur

Journal of Computer Sciences Institute

|

2020

|

Vol. 15

172--177

EN

Reaction time to a light or sound stimulus is an important element of life. Constructing and testing a measuring device for collecting the response time stimulus focused on two study groups. The results which were obtained showed that people who specialize in sports have 0.15 seconds, better time than people who do not professionally deal with sport. Be tested for both groups with additional verification (stopwatch) confirmed the measuring apparatus along with the application.

PL

Czas reakcji na bodziec świetlny lub dźwiękowy stanowi ważny element życia. Konstruując oraz testując urządzenie pomiarowe do zbierania czasu odpowiedzi na bodziec, skupiono się na dwóch grupach badanych. Wyniki jakie zostały uzyskane wykazały, że osoby, które specjalizują się w dyscyplinach sportowych mają 0,15 s lepszy czas od osób, które nie zajmują się zawodowo sportem. Wykonanie testu na obu grupach wraz z dodatkową weryfikacją (stoper), potwierdziło działania urządzenia pomiarowego wraz z aplikacją.

7

Surface diffusion and cluster formation of gold on the silicon (111)

Plechystyy V., Shtablavyi I., Rybacki K., Winczewski S., Mudry S., Rybicki J.

Journal of Achievements in Materials and Manufacturing Engineering

|

2020

|

Vol. 101, nr 2

49--59

EN

Purpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). MEAM potential of interatomic interaction was used for modelling. Molecular dynamic simulations were carried out in isothermal-isobaric ensemble (NpT) with a timestep 1.0 fs. Findings: As a result of studies, the preferred interaction between gold atoms and the formation of clusters at temperatures up to 800 K was revealed. Analysis of the temperature dependences of the number of large jumps of atoms made it possible to calculate the activation energy of a single jump. It was found that activation energy of single atomic displacement decreases with increasing number of gold atoms. Research limitations/implications: Only a limited number of sets of atoms were used in the study. It is possible that for another combination of atoms and a larger substrate surface, the formation of gold nanoislands on the silicon surface can be observed, which requires further research. Practical implications: The research results can be used to select the modes of gold sputtering to create gold nanoislands or nanopillars on the silicon surface. Originality/value: Computer modelling of the behaviour of gold atoms on the surface of silicon with the possibility of their self-organization and cluster formation was performed for the first time.

8

Application of Fragment Molecular Orbital Method to investigate dopamine receptors

Preikša Jokūbas, Śliwa Paweł

Science, Technology and Innovation

|

2019

|

Vol. 6, no. 3

24--32

EN

GPCRs are a vast family of seven-domain transmembrane proteins. This family includes dopamine receptors (D1, D2, D3, D4, and D5), which mediate the variety of dopamine-controlled physiological functions in the brain and periphery. Ligands of dopamine receptors are used for managing several neuropsychiatric disorders, including bipolar disorder, schizophrenia, anxiety, and Parkinson’s disease. Recent studies have revealed that dopamine receptors could be part of multiple signaling cascades, rather than of a single signaling pathway. For these targets, a variety of experimental and computational drug design techniques are utilized. In this work, dopamine receptors D2, D3, and D4 were investigated using molecular dynamic method as well as computational ab initio Fragment Molecular Orbital method (FMO), which can reveal atomistic details about ligand binding. The results provided useful insights into the significances of amino acid residues in ligand binding sites. Moreover, similarities and differences between active-sites of three studied types of receptors were examined.

9

Estimation of phonon relaxation time for silicon by means of using the velocity autocorrelation function of atoms in molecular dynamics

Andriyevsky Bohdan, Maliński M., Buryło Ł., Stadnyk V. Y., Romanuk M. O., Piekarski J., Andriyevska L.

Bulletin of the Polish Academy of Sciences. Technical Sciences

|

2019

|

Vol. 67, nr 3

651--656

EN

Results of the ab initio molecular dynamics calculations of silicon crystals are presented by means of analysis of the velocity autocorrelation function and determination of mean phonon relaxation time. The mean phonon relaxation time is crucial for prediction of the phonon-associated coefficient of thermal conductivity of materials. A clear correlation between the velocity autocorrelation function relaxation time and the coefficient of thermal diffusivity has been found. The analysis of the results obtained has indicated a decrease of the velocity autocorrelation function relaxation time t with increase of temperature. The method proposed may be used to estimate the coefficient of ther-mal diffusivity and thermal conductivity of the materials based on silicon and of other wide-bandgap semiconductors. The correlation between kinetic energy fluctuations and relaxation time of the velocity autocorrelation function has been calculated with the relatively high coefficient of determination R2 = 0.9396. The correlation obtained and the corresponding approach substantiate the use of kinetic energy fluctuations for the calculation of values related to heat conductivity in silicon-based semiconductors (coefficients of thermal conductivity and diffusivity).

10

Molecular dynamics study on axial elastic modulus of carbon nanoropes

Mehralian Fahimeh, Firouz-Abadi R. D., Norouzi M.

Archives of Civil and Mechanical Engineering

|

2019

|

Vol. 19, no. 4

1127--1134

EN

Carbon nanoropes (CNRs) are of interest for a wide variety of nanotechnological applica-tions. Since little attention has been paid to mechanical properties of CNRs, their axial elasticmodulus is explored herein. Molecular dynamics (MDs) simulations are adopted for analysisof Young's modulus of CNRs. It is also shown that increase in the initial helical angledecreases Young's modulus; however, by increase in the number of CNTs and strands,different influence on Young's modulus emerges. Therefore, the highest value of Young'smodulus obtained at the lower value of initial helical angle and consequently, Young'smodulus of bundle of straight CNTs is higher than CNRs with hierarchical helical structure. Itis further observed that Young's modulus experiences a non-monotonic variation withrespect to the number of CNTs (n) and strands (N) such that the increasing procedure ofYoung's modulus with respect to the number of CNTs and strands switches to decrease onesat n = 4 and N = 3. Therefore, the results obtained in the present study assist to control theelastic property of CNR by suitable design of number of CNTs, strands and initial helicalangle of CNT and strand and can lead to inspire optimal design of advanced nanostructures.

11

Fluctuations of kinetic energy at molecular dynamics and the atomic interactions in crystals

Andriyevsky B., Piekarski J., Andriyevska L.

Zeszyty Naukowe Wydziału Elektroniki i Informatyki Politechniki Koszalińskiej

|

2018

|

Nr 12

19--24

EN

The calculation method of the molecular dynamics has been applied to study the correlation of the kinetic energy fluctuations and the relaxation time of the velocity autocorrelation function and the phonon relaxation time in a crystal. On the basis of the molecular dynamics data for silicon crystal obtained at different temperatures in the range 200 K – 1000 K the correlation between the kinetic energy fluctuations and the relaxation time of the velocity autocorrelation function has been calculated with the relatively high coefficient of determination R2 = 0.9396. The correlation obtained and the corresponding approach substantiate a use of the kinetic energy fluctuations for the calculation of values related to the heat conductivity in the silicon based semiconductors (coefficients of thermal conductivity and diffusivity).

PL

Obliczeniowa metoda dynamiki molekularnej została zastosowana do badania korelacji fluktuacji energii kinetycznej i czasu relaksacji autokorelacyjnej funkcji prędkości i czasu relaksacji fononów w krysztale. Na bazie danych dynamiki molekularnej kryształu krzemu otrzymanych w różnych temperaturach w zakresie 200 K – 1000 K została obliczona korelacja fluktuacji energii kinetycznej i czasu relaksacji autokorelacyjnej funkcji prędkości, która cechuje się stosunkowo wysokim współczynnikiem determinacji R2 = 0.9396. Otrzymana korelacja uzasadnia zastosowanie fluktuacji energii kinetycznej do badań obliczeniowych wielkości powiązanych z przewodnością cieplną półprzewodników na bazie krzemu (współczynniki przewodności i dyfuzyjności cieplnej).

12

Wykorzystanie dynamiki molekularnej w badaniach szkieł

Goj P.

Szkło i Ceramika

|

2018

|

R. 69, nr 1

12--15

PL

Klasyczna dynamika molekularna MD jest jedną z technik symulacji komputerowych wieloatomowych lub wielocząsteczkowych układów. Pozwala na badanie struktury oraz właściwości zarówno materiałów krystalicznych, jak i amorficznych. Opiera się na rozwiązywaniu numerycznym klasycznych równań ruchu. Nie tylko uzupełnia badania eksperymentalne, ale jest również narzędziem pozwalającym na badanie budowy materiałów na poziomie nieosiągalnym konwencjonalnymi technikami. W celu przedstawienia klasycznej dynamiki molekularnej wykonano symulacje dwóch szkieł 80SiO2-20Na2O i 85SiO2-15Na2O [%mol]. Otrzymane wyniki dobrze zgadzały się z obecnym stanem wiedzy. Wykonane symulacje świadczą o tym, że technika ta jest niezwykle użyteczna przy poznawaniu struktury szkieł. Wykorzystując tę technikę, można przewidywać wpływ modyfikatorów na więźbę szkła, a przez to możliwe jest wskazywanie kierunku dalszych badań oraz optymalizacja składów chemicznych.

EN

Molecular dynamics MD is one of computer simulation methods of multiatomic or multimolecular systems. It allows to examination of structure and properties both crystalline and amorphous materials. This technique consists of the numerical solution of the classical equation of motion. It complements not only experimental methods but also it is tool make possible examination of material structure on the unavailable level for conventional methods. In order to introduce to molecular dynamics, the simulations of two glasses 80SiO2‑20Na2O and 85SiO2-15Na2O [%mol] were performed. Obtained results corresponds well to the actual state of knowledge. Performed simulation testify that this technique is a very useful to examine glass structure. Using this method, it is possible to predict influence of modifiers on glass network, it’s make possible indication research direction and optimization of chemical composition.

13

Symulacje klasycznej dynamiki molekularnej szkieł z układu P2O5-Fe2O3-FeO

Goj P., Stoch P.

Materiały Ceramiczne

|

2018

|

T. 70, nr 2

102--115

PL

Szkła fosforanowe ze względu na swoje właściwości zyskały wiele zastosowań np. w medycynie czy ochronie środowiska. Wprowadzenie żelaza do więźby tych szkieł powoduje poprawę ich odporności chemicznej. Najwyższą odpornością chemiczną cechuje się szkło o składzie 40% mol. Fe2O3 – 60% mol. P2O5. Żelazo w tych szkłach może występować zarówno na III, jak i na II stopniu utleniania. Ich wzajemny stosunek zależy nie tylko od atmosfery w jakiej było topione szkło, ale również od temperatury i czasu topienia. W pracy wykorzystano symulacje klasycznej dynamiki molekularnej MD w celu określenia wpływu jonów Fe(II) na więźbę szkieł z układu P2O5–Fe2O3–FeO. Uzyskane wyniki dobrze zgadzają się z obecnym stanem wiedzy na temat tych szkieł. W symulowanych szkłach odległości między najbliższymi parami jonów P–O, Fe(II)–O, Fe(III)–O i O–O nie zależą od zawartości Fe(II) w strukturze. Wraz ze wzrostem zawartości Fe(II) wzrasta ilość Fe(II) i Fe(III) o koordynacjach większych niż 4.

EN

Due to its properties, phosphate glasses have gained many applications, e.g. in medicine or environmental protection. The incorporation of iron to the glass network causes improvement of chemical durability. The highest chemical durability among others has glass with a composition of 40 mol%Fe2O3 – 60 mo% P2O5. Iron in these glasses may occur on both III and II stage of oxidation. Their ratio depends not only on the atmosphere in which the glass was melted, but also on the temperature and melting time. The work uses the simulations of classic molecular dynamics MD to determine the effect of Fe(II) ions on network of glasses from the P2O5–Fe2O3–FeO system. The obtained results agree well with the current state of knowledge about these glasses. In simulated glasses, the distances between the closest pairs of ions P-O, Fe(II)-O, Fe(III)-O and O-O do not depend on the Fe (II) content in the structure. With the increase in the Fe (II) content, the Fe (II) and Fe (III) levels are increased with coordination greater than 4.

14

Modelling of blood thrombosis at microscopicand mesoscopic scales

Kopernik M.

Computer Assisted Methods in Engineering and Science

|

2018

|

Vol. 25, no. 1

21--45

EN

Blood coagulation at the place of the complete severing of a vessel or puncturing of a vessel sidewall is usually a beneficial reaction, as it protects the body from bleeding and maintains hemostasis, while the formation of a blood clot inside the blood vessel is a pathological phenomenon, which is highly dangerous, and sometimes leads to serious complications. In this paper, two scales of modelling blood thrombosis will be introduced using numerical methods and fluid dynamics. The meso-scale model of the flow is described by Navier-Stokes equations and the blood thrombosis model is based on equations of transport and diffusion. The equations describing levels of concentrations of factors responsible for blood coagulation can be implemented into a solver solving Navier-Stokes equations, what will enable simulation of blood flow and estimation of the risk of thrombus formation related to flow conditions. The proposed micro-scale model is using molecular dynamics to simulate interactions between blood cells and vascular walls. An effective combination of both models is possible thanks to the introduction of the multiple-time stepping algorithm, which enables a full visualization of blood flow, coupling molecular interaction with the fluid mechanics equation. The goal of the paper is to present the latest literature review on the possibilities of blood coagulation modelling in two scales and the main achievements in blood thrombosis research: the key role of transport and experimental background.

15

Nanovortex evolution in entrance part of the 2D open type long nanocavity

Kordos A., Kucaba-Piętal A.

Bulletin of the Polish Academy of Sciences. Technical Sciences

|

2018

|

Vol. 66, nr 2

119--125

EN

Non-equilibrium molecular dynamics method (NEMD) is applied to investigate a formation process of water nanovortex in 7 nm wide nanocavity (aspect ratio of which was equal to 3.6). The flow in the nanocavity was induced by Poiseuille 2D water nanoflow in a main nanochannel, to which the nanocavity is situated perpendicularly. The wall of main channel and the nanocavity is made from quartz. Flow is induced by applying constant force to molecules inside the main channel. Based on NEMD simulation data, the sequence of images representing water velocity vector fields was obtained at constant time intervals equal to 1 ns, which shows vortex formation mechanism. Flow field images analysis indicates that the shape and centre position of the nanovortex vary slightly each nanosecond, nevertheless, the structure remains stable in the flow field at the entrance to the nanocavity.

16

Central-force decomposition of the Tersoff potential

Tran H., Winczewski Sz.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

|

2017

|

Vol. 21, No 3

261--283

EN

Central forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.

17

Ab initio molecular dynamics calculations of heat conductivity for silicon related materials

Andriyevsky B., Janke W., Patryn A., Maliński M., Stadnyk V., Romanyuk M.

Przegląd Elektrotechniczny

|

2017

|

R. 93, nr 8

61--63

EN

Results of the ab initio molecular dynamics for pure silicon and phosphorus doped silicon crystals have been presented. The relation between the phonon lifetime and the root mean square deviation  of atoms based on the condition of the interferometric minimum has been proposed. The relation approximates adequately the temperature dependence of the heat conductivity of pure silicon. However, that relation has not reproduced properly the reference experimental magnitude of the phonon conductivity coefficient of silicon for the phosphorus content nP = 51020 cm-3. This result indicates that the additional kind of the phonon scattering on the local phosphorus stimulated defects should be taken into consideration.

PL

Przedstawiono wyniki obliczeń z pierwszych zasad dynamiki molekularnej niedomieszkowanych i domieszkowanych fosforem kryształów krzemu i zaproponowano wzór relacji między czasem życia fononów i odchyleniem standardowym atomów , bazujący na interferencyjnym warunku minimum fal fononowych. Zaproponowany wzór adekwatnie opisuje temperaturową zależność współczynnika przewodnictwa cieplnego niedomieszkowanego krzemu. Jednak zaproponowany wzór nie odtwarza zadowalająco referencyjnej doświadczalnej wartości przewodności cieplnej krzemu dla koncentracji fosforu nP = 51020 cm-3. Ten wynik wskazuje na to, że dla adekwatnego odtwarzania wartości doświadczalnych należy uwzględnić dodatkowy kanał rozpraszania fononów, związany z lokalnymi około fosforowymi defektami.

18

Influence of the form of short-range repulsive interactions on final shape of internal structure in magneto-rheological fluids

Barski M.

Composites Theory and Practice

|

2017

|

R. 17, nr 1

30--36

EN

The presented paper is devoted to the task of computational simulation of ferromagnetic particles in magneto-rheological fluids. Under the action of an external magnetic field, ferromagnetic particles form a complex internal microstructure. This microstructure is generally parallel to the direction of the external magnetic field intensity vector. The main aim of this work is to investigate the influence of the short-range repulsion interactions between the particles on the final shape of the internal microstructure. This interaction is implemented in the simulation process in such a way that the moving particles do not overlap. In the adopted theoretical model, in addition to the effects of short-range repulsion interactions, magnetostatic and hydrodynamic interactions are also taken into account. It is worth stressing that the applied theoretical model is very simple, however, it enables estimation of the mentioned effect. It was assumed that all the ferromagnetic particles have a spherical shape with a constant radius. A series of two-dimensional numerical simulations is carried out based on the molecular dynamic algorithm. The short-range repulsive interactions are described by a polynomial and by an exponential function with various parameter values. It turned out that the final shape of the microstructure strongly depends on the applied form of short-range repulsion. It is possible to obtain single isolated strings of particles as well as complex structures known as particle clusters.

PL

Prezentowana praca poświęcona jest zagadnieniu komputerowej symulacji zachowania cząstek ferromagnetycznych w płynach magneto-reologicznych. Pod działaniem zewnętrznego pola magnetycznego wspomniane cząstki tworzą skomplikowaną mikrostrukturę wewnętrzną. Generalnie, mikrostruktura ta wykazuje uporządkowanie w kierunku równoległym do wektora natężenia zewnętrznego pola magnetycznego. Głównym celem pracy jest wykazanie wpływu krótkozasięgowego oddziaływania odpychającego cząstki na ostateczny kształt owej mikrostruktury. Oddziaływanie to jest wprowadzane w symulacji po to, aby pozycje cząstek nie nakładały się wzajemnie. W przyjętym modelu teoretycznym, oprócz oddziaływań krótkozasięgowych, uwzględniono jeszcze oddziaływania magnetostatyczne oraz hydrodynamiczne. Jest to możliwie najprostszy model cieczy magneto-reologicznej pozwalający jednakże zbadać wpływ analizowanego oddziaływania krótkozasięgowego. Założono, że wszystkie cząstki posiadają kształt sferyczny o identycznym promieniu. Przeprowadzono szereg symulacji dwuwymiarowych w oparciu o algorytm dynamiki molekularnej. Oddziaływanie krótkozasięgowe opisano za pomocą wielomianu oraz funkcji wykładniczej. W przypadku funkcji wykładniczej rozważano różne wartości parametrów. Po przeprowadzeniu symulacji uzyskano różne kształty mikrostruktury wewnętrznej, począwszy od pojedynczych izolowanych łańcuchów cząstek po stosunkowo skomplikowane struktury zwane klastrami cząstek.

19

Thermal conductivity of silicon: theoretical first principles study

Andriyevsky B., Stadnyk V.

Przegląd Elektrotechniczny

|

2016

|

R. 92, nr 9

95--97

EN

New version of the first principles molecular dynamics calculations of thermal conductivity of materials has been proposed and applied to the silicon crystals. The method proposed is based on the kinetic theory of phonon thermal conductivity and permits to calculate several material properties (specific heat, elastic constant, acoustic velocity, mean phonon relaxation time and coefficient of thermal conductivity) at certain temperature. The method has been applied to the silicon crystal and the results obtained have been found to be in satisfactory agreement with corresponding experimental data. The method proposed is promissing for the ab initio calculations of thermal conductivity of pure and doped semiconductors.

PL

Zaproponowano nowy sposób obliczeń metodą dynamiki molekularnej z pierwszych zasad współczynnika przewodności cieplnej materiału i zastosowano go do kryształów krzemu. Metoda bazuje na kinetycznej teorii fononowej przewodności cieplnej i daje możliwość obliczenia szeregu własności materiałowych (ciepła właściwego, współczynnika elastyczności, prędkości akustycznej, średniego czasu relaksacji fononów i współczynnika przewodności cieplnej) w określonej temperaturze. Metoda została zastosowana do kryształów krzemu a obliczone wielkości okazały się być zadowalająco bliskie do odpowiednich wartości eksperymentalnych. Zaproponowana metoda może być wykorzystana do obliczeń z pierwszych zasad przewodności cieplnej doskonałych i domieszkowanych półprzewodników.

20

Comparative molecular dynamics studies of Si, GaN and SiC thermal conductivity

Andriyevsky B.

Przegląd Elektrotechniczny

|

2015

|

R. 91, nr 9

5-8

EN

Thermal conductivity of Si, SiC and GaN crystals have been calculated by the reversed non-equilibrium molecular dynamics method using the Forcite program with the Universal force field potentials of the Materials Studio 7.0 package. The dependencies of thermal conductivity on the length of crystal’s supercell and density have been obtained and analyzed. Correlation of the degree of hybridization of vibrations of Si and C in SiC and Ga and N in GaN, from the one side, and coefficient of thermal conductivity, from the other one, has been revealed.

PL

Obliczono przewodność cieplną kryształów Si, SiC i GaN metodą odwrotnej nierównoważnej dynamiki molekularnej za pomocą programu Forcite przy potencjałach pól siłowych typu Universal z pakietu Materials Studio 7.0. Otrzymano i przeanalizowano zależności przewodności cieplnej kryształów w funkcji długości odpowiedniej superkomórki oraz gęstości. Ujawniono korelację stopnia hybrydyzacji drgań atomów Si i C w SiC oraz Ga i N w GaN, z jednej strony, a współczynnika przewodności cieplnej, z drugiej.