مقالات سال 2020

Surface energy, relative stability, and structural properties of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoclusters created in inert-gas condensation process using MD simulation

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B‑, N‑, and Si-Doped Graphene Surfaces and Carbon Nanotubes

Industrial and Engineering Chemistry Research

Surface energy, relative stability, and structural properties of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoclusters created in inert-gas condensation process using MD simulation

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B‑, N‑, and Si-Doped Graphene Surfaces and Carbon Nanotubes

Industrial and Engineering Chemistry Research

مقالات سال 2019

Investigation of temperature and pressure effects on thermodynamics and structural properties of gold nanoparticles formed during the gas condensation procedure

JOURNAL OF MOLECULAR LIQUIDS

Molecular Dynamics Simulation of Anticancer Drug Delivery from Carbon Nanotube Using Metal Nanowires

JOURNAL OF COMPUTATIONAL CHEMISTRY

A comparative study of graphite and CNT supported Au-Ag, Au-Pd, Au-Pt and Au-Rh nanoalloys using MD simulation

JOURNAL OF MOLECULAR LIQUIDS

نفوذ نانوواير نقره به درون نانولولهي کربني: يک روش مؤثر براي رهايش داروي ضد سرطان

شیمی و مهندسی شیمی ایران

مقالات سال 2018

Ag–Au nanoparticles encapsulated inside porous hollow carbon nanospheres: a molecular dynamics study

NEW JOURNAL OF CHEMISTRY

Au–Ir nanoalloy nucleation during the gas-phase condensation: a comprehensive MD study including different effects

Inorganic Chemistry Frontiers

Molecular Dynamics Simulation of Liquid Water and Ice Nanoclusters Using a New Effective HFD-Like Model

JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of Possible Formation of Au@M (M = Cu, Ir, Pt, and Rh) Core−Shell Nanoclusters in a Condensation−Coalescence Process Using Molecular Dynamics Simulations

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Icosahedral Ir, Rh, Pt, and Cu nanoclusters into gold vapor environment: Thermodynamic and structural analysis of the formed core@shell nanoclusters using MD simulations

JOURNAL OF ALLOYS AND COMPOUNDS

Unexpected Trend for Thermodynamic Stability of Au@void@AgAu Yolk-Shell Nanoparticles: a Molecular Dynamics Study

APPLIED SURFACE SCIENCE

Thermodynamic, structural, and dynamical properties of nano-confined water using SPC/E and TIP4P models by molecular dynamics simulations

NEW JOURNAL OF CHEMISTRY

Au–Fe nanoparticles visited by MD simulation: structural and thermodynamic properties affected by chemical composition

NEW JOURNAL OF CHEMISTRY

Investigation of different effects on the capacity of supercapacitor comprising an ionic liquid between graphene oxide nanosheets

JOURNAL OF MOLECULAR LIQUIDS

Pt–Co Nanocluster in Hollow Carbon Nanospheres

JOURNAL OF COMPUTATIONAL CHEMISTRY

AgPd@Pt nanoparticles with different morphologies of cuboctahedron, icosahedron, decahedron, octahedron, and Marks-decahedron: Insights from Atomistic Simulations

Inorganic Chemistry Frontiers

Nucleation, coalescence, thermal evolution, and statistical probability of formation of Au/Ir/Pd nanoalloys in gas-phase condensation process

JOURNAL OF MOLECULAR LIQUIDS

Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag−Pd Core Structure and Composition: A Molecular Dynamics Study

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Formation of methane clathrates in carbon nanotubes: a molecular dynamics study

NEW JOURNAL OF CHEMISTRY

مقالات سال 2017

Structural Evolution of Pt/Pd Nanoparticles in Condensation Process

JOURNAL OF MOLECULAR LIQUIDS

Au@Pt and Pt@Au nanoalloys in the Icosahedral and Cuboctahedral Structures: Which is more Stable?

JOURNAL OF MOLECULAR LIQUIDS

A Comprehensive Molecular Dynamics investigation on Confinement of PtnCum Nanoclustersinside Carbon Nanotubes

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Some properties of solid helium and helium nanoclusters using the effective HFD-like interaction potential: Adsorption and desorption inside carbon nanotube

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Au@void@AgAu Yolk-Shell Nanoparticles with Dominant Strain Effects: a Molecular Dynamics Simulation

Journal of Physical Chemistry Letters

Competition between Stability of Icosahedral and Cuboctahedral morphologies in Bimetallic Nanoalloys

Physical Chemistry Chemical Physics

Density-dependent phase transition in nano-confinement water using molecular dynamics simulation

JOURNAL OF MOLECULAR LIQUIDS

Coalescence Process of Gold/Silver Core-Shell Nanoparticles Located on Carbon Nanotube and Graphene Surfaces

JOURNAL OF MOLECULAR LIQUIDS

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study

Molecular Pharmaceutics

Effect of Pressure on Some Properties of Ag@Pd and Pd@Ag Nanoclusters

JOURNAL OF ALLOYS AND COMPOUNDS

Injection of mixture of shale gases in a Nanoscale pore of graphite and their displacement by CO2/N2 gases using molecular dynamics study

JOURNAL OF MOLECULAR LIQUIDS

Effect of Support on the Coalescence between Ag@Au Nanoalloys using MD Simulations

JOURNAL OF MOLECULAR LIQUIDS

Dynamical investigation of formation of Ni-Pt Nanoclusters in Gas Phase

JOURNAL OF MOLECULAR LIQUIDS

Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters

JOURNAL OF MOLECULAR LIQUIDS

New Molecular Insight into the Stability of Ni-Pd Hollow Nanoparticles

Inorganic Chemistry Frontiers

Investigation of solvation of iron nanoclusters in ionic liquid 1-butyl- 1,1,1-trimethylammonium methane sulfonate using molecular dynamics simulations: Effect of cluster size at different temperatures

JOURNAL OF COLLOID AND INTERFACE SCIENCE

Different morphologies of aluminum nanoclusters: Effect of pressure on solid-liquid phase transition of the nanoclusters using molecular dynamics simulations

JOURNAL OF MOLECULAR LIQUIDS

مقالات سال 2016

Molecular dynamics simulation of noble gas adsorption on graphite: New effective potentials including many-body interactions

JOURNAL OF MOLECULAR LIQUIDS

AunPdm Nanoclusters supported on Bundles of Nanotubes and Graphite surface: a Comprehensive Molecular Dynamics Study

JOURNAL OF ALLOYS AND COMPOUNDS

Carbon monoxide adsorption on the single-walled carbon nanotube supported gold–silver nanoalloys

NEW JOURNAL OF CHEMISTRY

A Modified Thermodynamic Insight to Deliquescence of a Void-Containing Nanocrystal Confirmed by MD Simulation

AICHE JOURNAL

Propene Adsorption on Gold-Palladium Nanoalloys Supported on Bundle Nanotubes

RSC Advances

Investigation of size dependence of the properties of Cu nanoclusters using molecular dynamics simulations

JOURNAL OF MOLECULAR LIQUIDS

Effects of pressure, nanoalloy size, and nanoalloy mole fraction on melting of Ir-Rh nanoalloys using molecular dynamics simulations

JOURNAL OF ALLOYS AND COMPOUNDS

A Molecular Dynamics Study of the Effect of Substrate on the Thermodynamic Properties of Bounded Pt-Cu Bimetallic Nanoclusters

Physical Chemistry Chemical Physics

A comprehensive study of methane/carbon dioxide adsorptive selectivity in different bundle nanotubes

RSC Advances

Nanotube diameter dependency of anisotropic pressure of an ionic liquid confined in a carbon nanotube: A molecular dynamics study for [emim][PF6] case

JOURNAL OF MOLECULAR LIQUIDS

Phase Transition in Crown-Jewel Structured Au-Ir Nanoalloys with Different Shapes: A Molecular Dynamics Study

Physical Chemistry Chemical Physics

Investigation of thermal, structural and dynamical properties of (Aux-Cuy-Niy)N=32,108,256ternary nanosystems: Effect of Au addition to Cu-Ni bimetallic nanoclusters via MD simulation

RSC Advances

Investigation of Melting and Freezing of Ag-Au Alloy Nanoclusters Supported on Carbon Nanotube using Molecular Dynamics Simulations

JOURNAL OF MOLECULAR LIQUIDS

Effect of Pt addition to AgeAu bimetallic nanoclusters: A molecular dynamics study of AgeAuePt ternary system

JOURNAL OF ALLOYS AND COMPOUNDS

Mo Nanocluster under High Pressure: A Molecular Dynamics Study

JOURNAL OF MOLECULAR LIQUIDS

Equation of state and some structural and dynamical properties of the confined Lennard-Jones fluid into carbon nanotube: A molecular dynamics study

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Properties of silver nanoclusters and bulk silver, using a new and accurate HFD-like potential, including many-body interactions: the inversion scheme and molecular dynamics simulation

RSC Advances

مقالات سال 2015

Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

RSC Advances

Investigation of thermal evolution of copper nanoclusters encapsulated in carbon nanotube: A molecular dynamics study

Physical Chemistry Chemical Physics

Effective potential for many-body interactions in some properties of the HFD-like solids

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Investigation of the melting of ionic liquid [emim] [PF6] confined inside carbon nanotubes using molecular dynamics simulations

RSC Advances

Effects of diameter and chirality on structural and dynamical behavior of [EMIM][PF6] encapsulated in carbon nanotube: A molecular dynamics study

JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamics investigation on the deliquescence of NH4Cl and NH4NO3 nanoparticles under atmospheric conditions

RSC Advances

Investigation of Thermodynamic, Dynamic and Structural properties of H2 Adsorption on Ag-Au Nanoalloy Supported on Carbon Nanotube

CHEMPHYSCHEM

A new and accurate expression for the radial distribution function of confined Lennard-Jones fluid in carbon nanotubes

RSC Advances

مقالات سال 2014

Extended many-body potential of Hauschild and Prausnitz for pure HFD-like fluids

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Equation of state, elastic constants, and melting curve of solid neonusing an effective two-body potential including quantum corrections

FLUID PHASE EQUILIBRIA

New inversion and ab initio intermolecular potentials for supercriticalfluorine: Calculation of some properties and MD simulationS

JOURNAL OF SUPERCRITICAL FLUIDS

Accurate melting temperatures for Ne nanoclusters and bulk from an effective two-body potential via molecular dynamics simulations

FLUID PHASE EQUILIBRIA

Accurate equations of state for CF4, CF4–Ar, and CF4–CH4 fluids using two-body and three-body intermolecular potentials from molecular dynamics simulation

JOURNAL OF FLUORINE CHEMISTRY

An extended expression for the radial distribution function of HFD-like fluid for investigation of many-body and quantum effects in some transport properties

JOURNAL OF MOLECULAR LIQUIDS

مقالات سال 2010

Computation of some thermodynamic, structural, and transport properties of fluid oxygen using two-body and three-body intermolecular potentials from molecular dynamics simulation

CHEMICAL PHYSICS

Computation of some thermodynamic transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation

THEORETICAL CHEMISTRY ACCOUNTS

Computation of some thermodynamic properties of helium-neon and helium-krypton fluid mixtures using molecular dynamics simulation

FLUID PHASE EQUILIBRIA

مقالات سال 2009

Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

CHEMICAL PHYSICS

Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study

THEORETICAL CHEMISTRY ACCOUNTS

مقالات سال 2006

Determination of potential energy functions and calculation transport properties of oxygen and nitric oxide via the inversion of reduced viscosity collision integrals at zero pressure

CHEMICAL PHYSICS

Determination of potential energy functions of CO–CO, CO2–CO2, and N2O–N2O and calculation of their transport properties

CHEMICAL PHYSICS

Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials

Journal of Chemical Theory and Computation

Prediction of surface tension of HFD-like fluids using the Fowler approximation

CHEMICAL PHYSICS

مقالات سال 2005

New regularities and an equation of state for liquids

FLUID PHASE EQUILIBRIA

An accurate expression for radial distribution function of the Lennard-Jones fluid

CHEMICAL PHYSICS

مقالات سال 2003

Determination of potential energy function of methane via the inversion of reduced viscosity collision integrals at zero pressure

JOURNAL OF MOLECULAR LIQUIDS

Determination of Potential Energy Function of CF4 – CF4 via the Inversion of Reduced Viscosity Collision Integrals at Zero Pressure

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

مقالات سال 0000

Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation

سیزدهمین سمینار شیمی فیزیک ایران ، 0000-00-00

کتب سال 2020

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