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.
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Bako, Imre
Olah, Julianna
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Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, Szent Gellert Ter 4, H-1111 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Olah, Julianna
Labas, Aniko
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Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, Szent Gellert Ter 4, H-1111 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Labas, Aniko
Balint, Szabolcs
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Balint, Szabolcs
Pusztai, Laszlo
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Wigner RCP HAS, Inst Solid State Phys & Opt, Konkoly Thege Ut 29-33, H-1121 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Pusztai, Laszlo
Funel, Marie Claire Bellissent
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CEA Saclay, Lab Leon Brillouin, F-91191 Gif Sur Yvette, FranceHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Bako, Imre
Bencsura, Akos
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Bencsura, Akos
Hermannson, Kersti
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Angstromlaboratoriet, SE-75121 Uppsala, SwedenHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Hermannson, Kersti
Balint, Szabolcs
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Balint, Szabolcs
Grosz, Tamas
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Grosz, Tamas
Chihaia, Viorel
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Romanian Acad Spl, Inst Phys Chem, Bucharest 77208, Romania
Julich Supercomputing Ctr, D-52425 Julich, GermanyHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Chihaia, Viorel
Olah, Julianna
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Budapest Univ Technol & Econ, Hungarian Acad Sci, Dept Inorgan & Analyt Chem, H-1521 Budapest, Hungary
Budapest Univ Technol & Econ, Hungarian Acad Sci, Mat Struct & Modeling Res Grp, H-1521 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Bako, Imre
Olah, Julianna
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Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, Szent Gellert Ter 4, H-1111 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Olah, Julianna
Labas, Aniko
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Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, Szent Gellert Ter 4, H-1111 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Labas, Aniko
Balint, Szabolcs
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Balint, Szabolcs
Pusztai, Laszlo
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Wigner RCP HAS, Inst Solid State Phys & Opt, Konkoly Thege Ut 29-33, H-1121 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
Pusztai, Laszlo
Funel, Marie Claire Bellissent
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CEA Saclay, Lab Leon Brillouin, F-91191 Gif Sur Yvette, FranceHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2,POB 286, Budapest, Hungary
机构:
Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Bako, Imre
Bencsura, Akos
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Bencsura, Akos
Hermannson, Kersti
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Angstromlaboratoriet, SE-75121 Uppsala, SwedenHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Hermannson, Kersti
Balint, Szabolcs
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Balint, Szabolcs
Grosz, Tamas
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Grosz, Tamas
Chihaia, Viorel
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Romanian Acad Spl, Inst Phys Chem, Bucharest 77208, Romania
Julich Supercomputing Ctr, D-52425 Julich, GermanyHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary
Chihaia, Viorel
Olah, Julianna
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Budapest Univ Technol & Econ, Hungarian Acad Sci, Dept Inorgan & Analyt Chem, H-1521 Budapest, Hungary
Budapest Univ Technol & Econ, Hungarian Acad Sci, Mat Struct & Modeling Res Grp, H-1521 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary