Zobrazeno 1 - 10
of 18
pro vyhledávání: '"ATREYEE, BANERJEE"'
Publikováno v:
The Journal of Chemical Physics
Explicit and implicit size effects in computer simulations result from considering systems with a fixed number of particles and periodic boundary conditions, respectively. We investigate these effects in the relation D*(L) = A(L) exp(α(L)s2(L)) betw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2d82938779ccbead77bf0f472ad4e47
https://doi.org/10.1063/5.0142912
https://doi.org/10.1063/5.0142912
Publikováno v:
ACS Macro Letters
We propose a data-driven approach based on information about structural fluctuations of polymer chains, which clearly identifies the glass transition temperature $T_g$ of polymer melts of weakly semiflexible chains. We use principal component analysi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4099ccb37a06601af48efb8866cef9c5
http://arxiv.org/abs/2211.14220
http://arxiv.org/abs/2211.14220
Publikováno v:
Soft Matter
We compute partial structure factors, Kirkwood-Buff integrals (KBIs) and chemical potentials of model supercooled liquids with and without attractive interactions. We aim at investigating whether relatively small differences in the tail of the radial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b93210b100791250fb19e0236aee9f4
https://pubmed.ncbi.nlm.nih.gov/35258066
https://pubmed.ncbi.nlm.nih.gov/35258066
Publikováno v:
Journal of Physical Chemistry A
The Journal of Physical Chemistry. a
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (17), pp.3776-3784. ⟨10.1021/acs.jpca.1c00903⟩
The journal of physical chemistry. A, vol 125, iss 17
The Journal of Physical Chemistry. a
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (17), pp.3776-3784. ⟨10.1021/acs.jpca.1c00903⟩
The journal of physical chemistry. A, vol 125, iss 17
Organic molecules can be stable in distinct crystalline forms, known as polymorphs, which have significant consequences for industrial applications. Here, we predict the polymorphs of crystalline benzene computationally for an accurate anisotropic mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af9ec9cbfac82e0ed0e1530ee03882b1
https://hdl.handle.net/21.11116/0000-0008-A821-521.11116/0000-0008-A81F-9
https://hdl.handle.net/21.11116/0000-0008-A821-521.11116/0000-0008-A81F-9
Publikováno v:
Physical review letters. 119(26)
In a recent study, we have found that for a large number of systems the configurational entropy at the pair level ${S}_{c2}$, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature ${T}_{c}$.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c433481fbfccb7bfe264b28219e943c5
https://pubmed.ncbi.nlm.nih.gov/29328692
https://pubmed.ncbi.nlm.nih.gov/29328692
In this paper we explore the validity of the Rosenfeld and the Dzugutov relation for the Lennard-Jones (LJ) system, its repulsive counterpart, the WCA system and a network forming liquid, the NTW model. We find that for all the systems both the relat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f52790555a960f3459a42df5bd227a3
http://arxiv.org/abs/1706.01715
http://arxiv.org/abs/1706.01715
In this paper we establish a connection between the onset temperature of glassy dynamics with the change in the entropy for a wide range of model systems. We identify the crossing temperature of pair and excess entropies as the onset temperature. Bel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9091d5dd11b98b1607a5df9afa6b39f
http://arxiv.org/abs/1705.10139
http://arxiv.org/abs/1705.10139
In this paper, we present a study of supercooled liquids interacting with the Lennard Jones (LJ) potential and the corresponding purely repulsive (Weeks-Chandler-Andersen or WCA) potential, over a range of densities and temperatures, in order to unde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5808028d2a23bf92652cba443d88ab83
http://arxiv.org/abs/1604.03674
http://arxiv.org/abs/1604.03674
Publikováno v:
Physical review letters. 113(22)
We present a study of two model liquids with different interaction potentials, exhibiting similar structure but significantly different dynamics at low temperatures. By evaluating the configurational entropy, we show that the differences in the dynam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b099c047031ea2e34917f6faa591aa4
https://pubmed.ncbi.nlm.nih.gov/25494076
https://pubmed.ncbi.nlm.nih.gov/25494076
In this work we explore the interplay between crystallization and glass transition in different binary mixtures by changing their inter-species interaction length and also the composition. We find that only those systems which form bcc crystal in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3e309b280518617f1ba992dab31b9ca
http://arxiv.org/abs/1307.7605
http://arxiv.org/abs/1307.7605