Informacja

Drogi użytkowniku, aplikacja do prawidłowego działania wymaga obsługi JavaScript. Proszę włącz obsługę JavaScript w Twojej przeglądarce.

Wyszukujesz frazę "MD" wg kryterium: Temat


Tytuł:
GPU implementation of atomic fluid MD simulation.
Autorzy:
Dawid, Aleksander
Powiązania:
https://bibliotekanauki.pl/articles/2197547.pdf
Data publikacji:
2022
Wydawca:
Politechnika Gdańska
Tematy:
MD simulabon
GPU
atomic fluid
MD parallel algorithm
Opis:
A computer simulation of an atomic fluid on a GPU was implemented using the CUDA architecture. It was shown that the programming model for efficient numerical computing applications was changing with the development of the CUDA architecture. The introduction of the L2 cache decreased the latency between the global GPU memory and the registers. The performed MD simulation using the global memory and registers showed that the average acceleration relative to the CPU reached 80 times for single-precision calculations. Usually, the shared block memory gives much better results for this kind of calculation. We have found that using the shared memory gives acceleration over 116 times in comparison to the CPU. It is about 49% faster than using the global memory and registers. It is shown here that the performance of generally available graphics cards for double-precision calculations is significantly lower than for single-precision calculations. The recorded double-precision acceleration relative to the CPU in our experiment averaged 6 and 7 times for the global and shared memory, respectively. We performed these calculations on two different CUDA enable device systems.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2022, 26, 1; 25-37
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Dynamics of the Molecules in Solid Phases of Few Chosen Schiff Bases Compounds
Autorzy:
Bąk, A.
Massalska-Arodź, M.
Powiązania:
https://bibliotekanauki.pl/articles/2037298.pdf
Data publikacji:
2004-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
64.70.Md
77.22.Gm
Opis:
The dielectric relaxation processes observed in solid phases of MBBA, OH-MBBA, and EBBA belonging to the homologous series of the Schiff bases are discussed. The data are compared with the results completed by the present authors for EBPA compound. The uniform interpretation of the temperature changes of relaxation for all mentioned compounds is proposed.
Źródło:
Acta Physica Polonica A; 2004, 105, 5; 467-474
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Guest Effect on Nematic-Isotropic Phase Transition Temperature of Liquid Crystal 6CHBT
Autorzy:
Bauman, D.
Solczyński, J.
Chrzumnicka, E.
Powiązania:
https://bibliotekanauki.pl/articles/1968468.pdf
Data publikacji:
1997-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.30.Gd
64.70.Md
Opis:
The polarized absorption spectra of seven dichroic azo dyes dissolved in the nematogenic liquid crystal host 6CHBT have been recorded as a function of temperature. On the basis of these spectra, the guest order parameter has been determined. Moreover, the influence of the dye addition on the behaviour of the guest-host mixture in the vicinity of the nematic- isotropic phase transition has been examined. The experimental results have been compared in some details with the calculations done on the basis of the mean field theory for binary mixtures.
Źródło:
Acta Physica Polonica A; 1997, 92, 6; 1151-1161
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Guest-Host Interactions in Nematic p-Cyano-p-Alkylphenylcyclohexanes
Autorzy:
Bauman, D.
Moryson, H.
Jadżyn, J.
Powiązania:
https://bibliotekanauki.pl/articles/1930624.pdf
Data publikacji:
1994-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.30.Gd
64.70.Md
Opis:
Studies of the temperature dependence of the guest order parameter for binary mixtures of the dichroic azo dye in the homologous series of the p-cyano-p'-alkylphenylcyclohexane were performed. Odd-even effect for the order parameter value was observed. A correlation between the shift in the nematic-isotropic transition temperature after dye addition and the orientation of the guest molecules in the nematic host was discussed.
Źródło:
Acta Physica Polonica A; 1994, 85, 3; 553-562
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantum Optics of Atomic Wave-Packets
Autorzy:
Rzążewski, K.
Plaja-Rustein, L.
Pumares-Carceller, L.
Roso-Franco, L.
Żakowicz, W.
Powiązania:
https://bibliotekanauki.pl/articles/1931537.pdf
Data publikacji:
1994-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
42.50.Md
42.50.Vk
Opis:
Recent progress in production and control of the atomic wave-packets calls for re-examination of the most fundamental quantum optical processes. We have examined the evolution of the atomic wave-packet resonantly driven by the monochromatic laser beam and the spontaneous emission from an extended atom. We stress the role of Doppler shifts in the dephasing of the atomic dipole. New effects of single laser pulse photon echo and homogeneous Doppler modification of the emission line are discussed.
Źródło:
Acta Physica Polonica A; 1994, 86, 1; 279-286
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular Dynamics of n-p-(Ethoxybenzylidene) P-Propylaniline in Nematic and Solid Phases as Studied by Dielectric Relaxation Spectroscopy
Autorzy:
Bąk, A.
Massalska-Arodź, M.
Urban, S.
Powiązania:
https://bibliotekanauki.pl/articles/2012951.pdf
Data publikacji:
2000-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
64.70.Md
77.22.Gm
Opis:
The complex dielectric permittivity ε*(ν,T) = ε'(ν,T) - iε''(ν,T) of n-p-(ethoxybenzylidene) p'-propylaniline has been measured in the frequency range from 1 Hz to 13 MHz and temperature range from 360 K to 180 K on heating and on cooling the sample. Dielectric relaxations have been found in nematic and solid phases. A detailed analysis of the observed processes has been performed and the parameters describing molecular dynamics have been evaluated. The comparison of results with those obtained for the other Schiff bases is discussed.
Źródło:
Acta Physica Polonica A; 2000, 97, 2; 323-330
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Study of Magnetic Fredericksz Transition in Ferronematics
Autorzy:
Kopčanský, P.
Koneracká, M.
Jadżyn, J.
Czechowski, G.
Żywucki, B.
Powiązania:
https://bibliotekanauki.pl/articles/1964799.pdf
Data publikacji:
1997-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
64.70.Md
61.30.Gd
Opis:
The magnetic Fredericksz transition in ferronematics (thermotropic nematic liquid crystals 7CB and MBBA combined with fine magnetic particles of a size 10 nm) as a function of concentration of magnetic particles was studied by using simple dielectric measurements. The increase of the threshold magnetic field is observed in 7CB based ferronematic while the decrease of threshold field in MBBA based ferronematic is observed when the concentration of magnetic particles is increased. Experimental results are discussed in the framework of Brochard, de Gennes and Burylov, Raikher theories.
Źródło:
Acta Physica Polonica A; 1997, 92, 2; 437-440
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Reconstruction of the (001) Surface of Si from Molecular Dynamics
Autorzy:
Holender, J.
Jędrzejek, Cz.
Powiązania:
https://bibliotekanauki.pl/articles/1877536.pdf
Data publikacji:
1991-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.Md
68.35.Bs
Opis:
The reconstruction of the (001) surface of Si at various temperatures is studied using molecular dynamics with many-body interactions. Two types of potentials were used: the Stillinger-Weber (SW), and Pearson and co-workers Axilrod-Teller type potential (AT). For Stillinger-Weber potential at low temperatures the (2x1) dimer reconstruction is about 0.07 eV per surface atom more preferable than the c(2x2)structure which is in agreement with the experimental reconstruction observed by STM. Contrary, for Axilrod-Teller type potential the c(2x2) structure is lower by 0.2 eV than the (2x1) structure. The silicon surface is stable up to 1500 K, all the dimers remain unbroken but some of them are tilted. The energies of various defects (suggested by STM studies) like single vacancy, two adjacent Si atoms vacancy, dimer vacancy, dimer vacancy with lower layer atoms rebonding and double dimer vacancy are estimated.
Źródło:
Acta Physica Polonica A; 1991, 79, 1; 117-120
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Some Statistical Properties of the Rough Surface
Autorzy:
Balcerzak, T.
Powiązania:
https://bibliotekanauki.pl/articles/1929299.pdf
Data publikacji:
1993-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
05.50.+q
68.35.Md
Opis:
The temperature induced roughening of the solid surface is described by means of a discrete Gaussian model, using integral operator technique. On the basis of the exact statistical identities, the formulae for several local moments, i.e. ⟨hi⟩), ⟨(hi)$\text{}^{2}$⟩ and ⟨hihj⟩ are derived. The results of computer calculations, including surface specific heat, are presented for three lattices with z = 3, 4, and 6. In discussion, some further applications of the presented method are suggested.
Źródło:
Acta Physica Polonica A; 1993, 83, 5; 597-610
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Short- and medium-range order in bismuth-silicate glasses: a solecular dynamics study
Autorzy:
Witkowska, A.
Rybicki, J.
Laskowski, R.
Mancini, G.
Feliziani, S.
Alda, W.
Powiązania:
https://bibliotekanauki.pl/articles/1954531.pdf
Data publikacji:
1999
Wydawca:
Politechnika Gdańska
Tematy:
structure of matter
oxide glasses
MD simulations
Opis:
We report on the results of classical molecular dynamics (MD) simulations of str ucture of amorphous 15 Bi2O3 85 SiO2 [% mol] and 40 Bi2O3 60 SiO2 [% mol], and their totally reduced forms, 15 Bi2 85 SiO2 [% mol], and 40 Bi2 60 SiO2 [% mol], respectively. The simulations have been perfo rmed in the isobaric-isoenthalpic ensemble, using a two-body interaction potential. The set of the potential parameters was constructed as a suitable com bination of the parameters which were previously proposed for pure Bi2O3, and SiO2. Both unreduced, and reduced sy stems were initially prepared as well equilibrated hot melts, and then slowly co oled down to 300K. The structural information from the MD simulations was obtained from radial and angular distribution functions, static structural factors, Voronoi polyhedra sta tistics, and ring analysis. The simulation results can be summarised as follows. In unreduced glass with 15% [mol] Bi2O3 contents, the silicon structural units (mainly regular tetrahedra) form continuous network, whereas in 40% [mol] Bi2O3 glass these units are disconnected. In both unreduced systems Bi ions have mainly six-fold oxygen co-ordination, and no dominating structural unit can be individuated. However, the distorted bismu th units form a continuous network. In both totally reduced glasses (15% Bi2 85% SiO2, and 40% Bi2 60% SiO2 [% mol]), the silica network is built entirely from corner shari ng SiO4 tetrahedra. The structure of the silica subsystem is similar to that of pure *-SiO2. After the reduction, the Bi-Bi co-ordination significantly increases, whereas the first neighbour distance decreases. Moreover, partial static structural fact ors for Bi-Bi pairs indicate that the medium-range order in reduced glasses exhi bits greater periodicity than in unreduced glasses. Neutral Bi atoms form small clusters within the silica matrix.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 2; 239-254
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
How to stimulate polymeric surfaces biocompatibility and hydroxyapatite formation: experiments supported by MD simulations
Autorzy:
Gołda-Cępa, Monika
Chytrosz, Paulina
Riedlova, Kamila
Kulig, Waldemar
Ćwiklik, Łukasz
Kotarba, Andrzej
Powiązania:
https://bibliotekanauki.pl/articles/1844887.pdf
Data publikacji:
2020
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Polskie Towarzystwo Biominerałów
Tematy:
biocompatibility
hydroxyapatite
MD simulation
biokompatybilność
hydroksyapatyty
symulacja
Źródło:
Engineering of Biomaterials; 2020, 23, 158 spec. iss.; 40
1429-7248
Pojawia się w:
Engineering of Biomaterials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
In silico assessment of the inhibitory effect of four flavonoids (chrysin, naringin, quercetin, kaempferol) on tyrosinase activity using the MD simulation approach
Autorzy:
Farasat, A.
Ghorbani, M.
Gheibi, N.
Shariatifar, H.
Powiązania:
https://bibliotekanauki.pl/articles/2097135.pdf
Data publikacji:
2020
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
tyrosinase
chrysin
quercetin
kaempferol
naringin
MD simulation
Opis:
Tyrosinase is a tetrameric enzyme that plays an important role in pigment production. Overproduction of melanin, which may lead to several skin disorders, is a result of tyrosinase activity. Hence, tyrosinase inhibitors are of key importance in the treatment of these disorders. In the present study, four flavonoid inhibitors, namely chrysin, naringin, quercetin, and kaempferol, were evaluated physiochemically, and the inhibitory effects of these compounds on tyrosinase activity were evaluated using the molecular dynamics (MD) simulation method. To create the best conformation of the enzyme-substrate/inhibitor, the docking process for enzyme-substrate, i.e., enzyme-chrysin, enzyme-quercetin, enzyme-naringin, and enzyme-kaempferol, was performed. The complexes with the best binding energies were selected as the models for the MD simulation process. Furthermore, the structural (RMSD, Rg, RMSF, and Distance) and the thermodynamics properties of the complexes were evaluated. Additionally, the PMF was conducted to calculate the binding free energies. The results showed that chrysin, quercetin and the substrate were at similar distances to the amino acids of the active site, but naringin and kaempferol were closer to the active site of the enzyme than the substrate. Moreover, the analysis of the binding energy revealed that the substrates, chrysin, kaempferol, quercetin, and naringin bound to the enzyme with binding energies of -7.8, -3.1, -7.1, -3.9, and -8.4 kcal/mol, respectively, which confirms that naringin has the highest inhibitory effect on tyrosinase among other inhibitors, which makes it an appropriate candidate as a whitening agent in skin disorders.
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2020, 101, 3; 193-204
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular dynamics study of temperature-induced structural changes in YBa2Cu3O7 crystal
Autorzy:
Bośko, J.
Sadowski, W.
Powiązania:
https://bibliotekanauki.pl/articles/1954521.pdf
Data publikacji:
1999
Wydawca:
Politechnika Gdańska
Tematy:
MD simulations
structure
phase transition
oxygen diffusion
trajectory
Opis:
The structure of YBa2Cu3O7 crystal has been studied with the aid of molecular-dynamics (MD) technique. A two-body model potentials proposed by Zhang and Catlow have been used in MD simulations performed in wide range of temperature. The temperature-induced orthorhombic-to-tetragonal phase transition is observed. The distruction of the arrangement of atoms in the CuO chains due to diffusion of oxygen atoms is observed. The diffusion coefficients are calculated, and their variation as a function of temperature is analysed. The activation energy is estimated.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 1999, 3, 3; 293-302
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Singular Elastic Properties of Mixtures with the Re-entrant Nematic Phase
Autorzy:
Czechowski, G.
Jadżyn, J.
Powiązania:
https://bibliotekanauki.pl/articles/2038376.pdf
Data publikacji:
2004-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
64.70.Md
62.20.Dc
61.30.-v
Opis:
The paper presents temperature behavior of the splay and bend elastic constants measured for n-hexyloxycyanobiphenyl and n-octyloxycyanobiphenyl mixtures - a system exhibiting the re-entrant nematic phase. It was shown that singularities in the elastic properties of the system concern not only the nematic phase (the well-known pre-smectic effects) but first of all - the smectic A phase, in which the splay and bend deformations, normally not allowed for the layered structures, can be induced.
Źródło:
Acta Physica Polonica A; 2004, 106, 4; 475-485
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Optical Order Parameter of Dichroic Azo-Dyes in Liquid Crystalline Side-Chain Polysiloxanes
Autorzy:
Chrzumnicka, E.
Bauman, D.
Jadżyn, J.
Powiązania:
https://bibliotekanauki.pl/articles/2035645.pdf
Data publikacji:
2002-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.41.+e
61.30.Gd
64.70.Md
Opis:
Polarized light absorption spectra of seven dichroic azo-dyes dissolved in mesogenic side-chain polysiloxanes were recorded as a function of temperature. On the basis of the spectra the optical order parameter of the dyes was determined. The influence of the dye on the phase transition temperatures of polysiloxanes was examined. The results obtained for polysiloxanes were compared with the data for low molecular weight liquid crystal.
Źródło:
Acta Physica Polonica A; 2002, 102, 6; 767-780
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł

Ta witryna wykorzystuje pliki cookies do przechowywania informacji na Twoim komputerze. Pliki cookies stosujemy w celu świadczenia usług na najwyższym poziomie, w tym w sposób dostosowany do indywidualnych potrzeb. Korzystanie z witryny bez zmiany ustawień dotyczących cookies oznacza, że będą one zamieszczane w Twoim komputerze. W każdym momencie możesz dokonać zmiany ustawień dotyczących cookies