Structural properties of hydrogen-bond network in liquid formamide-water mixtures

被引:8
作者
Ozkanlar, Abdullah [1 ]
机构
[1] Erciyes Univ, Dept Phys, TR-38039 Kayseri, Turkey
关键词
Molecular dynamics; Hydrogen-bond network; Complex network analysis; Formamide-water mixture; MOLECULAR-DYNAMICS SIMULATIONS; MONTE-CARLO; POTENTIAL FUNCTIONS; TOPOLOGY; HYDRATION; METHANOL; AMIDES;
D O I
10.1016/j.fluid.2017.10.012
中图分类号
O414.1 [热力学];
学科分类号
摘要
Molecular dynamics simulations have been performed to investigate the structural properties of the extended hydrogen-bond (H-bond) network of liquid formamide(FA)-water(W) mixtures over the whole concentration range. Instruments of complex network analysis have been utilized to identify and quantify the structural aspects of the H-bond networks involving FA-FA, W-W, and FA-W H-bonding interactions. These include the degree distributions, the distributions of network neighborhood numbers up to the second order, and the geodesic distributions. Collectively, they provide information regarding not only the local H-bonding environment of the species but also the H-bonding environment beyond their immediate neighbors. These analyses revealed that although the connectivity patterns Within the H-bond network of the mixtures are altered significantly with the composition, the degree of connectivity of the networks are well maintained. Neighborhood analysis revealed that in the water rich solution nearly all FA molecules form the H-bonded clusters of the form [FA...W...W] and that the H bonded cluster [W...W...FA...FA...W...W square] is the dominant structural motif involving FA dimers. According to the geodesic analysis, population of the chain-like H-bond pathways composed of one type of molecular species increases with the increasing mole fraction of the other type of species, until the mixture reaches the equimolar composition. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码:98 / 108
页数:11
相关论文
共 31 条
  • [1] Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations
    Abdelmoulahi, Hafedh
    Ghalla, Houcine
    Nasr, Salah
    Darpentigny, Jacques
    Bellissent-Funel, Marie-Claire
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (13)
  • [2] Water-methanol mixtures:: topology of hydrogen bonded network
    Bako, Imre
    Megyes, Tuende
    Balint, Szabolcs
    Grosz, Tamas
    Chihaia, Viorel
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (32) : 5004 - 5011
  • [3] Water-formamide mixtures: Topology of the hydrogen-bonded network
    Bako, Imre
    Olah, Julianna
    Labas, Aniko
    Balint, Szabolcs
    Pusztai, Laszlo
    Funel, Marie Claire Bellissent
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2017, 228 : 25 - 31
  • [4] Hydrogen bond network topology in liquid water and methanol: a graph theory approach
    Bako, Imre
    Bencsura, Akos
    Hermannson, Kersti
    Balint, Szabolcs
    Grosz, Tamas
    Chihaia, Viorel
    Olah, Julianna
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (36) : 15163 - 15171
  • [5] Hydrogen bonded network properties in liquid formamide
    Bako, Imre
    Megyes, Tuende
    Balint, Szabolcs
    Chihaia, Viorel
    Bellissent-Funel, Marie-Claire
    Krienke, Hartmut
    Kopf, Andreas
    Suh, Soong-Hyuck
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (01)
  • [6] X-ray and neutron scattering studies of the temperature and pressure dependence of the structure of liquid formamide
    BellissentFunel, MC
    Nasr, S
    Bosio, L
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (19) : 7913 - 7919
  • [7] CONNECTIVITY OF HYDROGEN-BONDS IN LIQUID WATER
    BLUMBERG, RL
    STANLEY, HE
    GEIGER, A
    MAUSBACH, P
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (10) : 5230 - 5241
  • [8] FEMTOSECOND DYNAMICS OF HYDROGEN-BONDING SOLVENTS - FORMAMIDE AND N-METHYLFORMAMIDE IN ACETONITRILE, DMF, AND WATER
    CHANG, YJ
    CASTNER, EW
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) : 113 - 125
  • [9] Cordeiro JMM, 1997, INT J QUANTUM CHEM, V65, P709, DOI 10.1002/(SICI)1097-461X(1997)65:5<709::AID-QUA37>3.0.CO
  • [10] 2-U