Generalised dissipative particle dynamics with energy conservation: density- and temperature dependent potentials.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F19%3A00511363" target="_blank" >RIV/67985858:_____/19:00511363 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/19:43894781

Result on the web

<a href="http://hdl.handle.net/11104/0305539" target="_blank" >http://hdl.handle.net/11104/0305539</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c9cp04404c" target="_blank" >10.1039/c9cp04404c</a>

Result language

angličtina

Original language name

Generalised dissipative particle dynamics with energy conservation: density- and temperature dependent potentials.

Original language description

We present a generalised, energy-conserving dissipative particle dynamics (DPDE) method appropriate for the non-isothermal simulation of particle interaction force fields that are both density- and temperaturedependent. A detailed derivation is formulated in a bottom-up manner by considering the thermodynamics of small systems with the appropriate consideration of the fluctuations. Connected to the local volume is a local density and corresponding local pressure, which is determined from an equation-of-state based force field that depends also on a particle temperature. Compared to the original DPDE method, the formulation of the generalised DPDE method requires a change in the independent variable from the particle internalnenergy to the particle entropy. As part of the re-formulation, the terms dressed particle entropy and the corresponding dressed particle temperature are introduced, which depict the many-body contributions in the local volume. The generalised DPDE method has similarities to the energy form of the smoothed dissipative particle dynamics method, yet fundamental differences exist, which are described in the manuscript. The basic dynamic equations are presented along with practical considerations for implementing the generalised DPDE method, including a numerical integration scheme based on the Shardlow-like splitting algorithm. Demonstrations and validation tests are performed using analytical equation-of-states for the van der Waals and Lennard-Jones fluids. Particle probability distributions are analysed, where excellent agreement with theoretical estimates is demonstrated. As further validation of the generalised DPDE method, both equilibrium and non-equilibrium simulation scenarios are considered, including adiabatic flash heating response and vapour–liquid phase separation.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/EF17_048%2F0007411" target="_blank" >EF17_048/0007411: UniQSurf - Centre of biointerfaces and hybrid functional materials</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

21

Issue of the periodical within the volume

45

Country of publishing house

GB - UNITED KINGDOM

Number of pages

21

Pages from-to

24891-24911

UT code for WoS article

000506841300002

EID of the result in the Scopus database

2-s2.0-85075720999