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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 60, 1987 - Issue 1
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Original Articles

A molecular dynamics simulation of a water model with intramolecular degrees of freedom

Olle Teleman Physical Chemistry 2, Chemical Centre, POB 124, S-22100, Lund, Sweden
,
Bo Jönsson Physical Chemistry 2, Chemical Centre, POB 124, S-22100, Lund, Sweden
&
Sven Engström Physical Chemistry, University of Umeå, S-90187, Umeå, Sweden
Pages 193-203 | Received 14 May 1986, Accepted 13 Aug 1986, Published online: 23 Aug 2006

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Philipp Schienbein & Dominik Marx. (2018) Investigation concerning the uniqueness of separatrix lines separating liquidlike from gaslike regimes deep in the supercritical phase of water with a focus on Widom line concepts. Physical Review E 98:2.
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Maxime Pouvreau, Mateusz Dembowski, Sue B. Clark, Jacob G. Reynolds, Kevin M. Rosso, Gregory K. Schenter, Carolyn I. Pearce & Aurora E. Clark. (2018) Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation. The Journal of Physical Chemistry B 122:29, pages 7394-7402.
Crossref
Laura Scalfi, Guillaume Fraux, Anne Boutin & François-Xavier Coudert. (2018) Structure and Dynamics of Water Confined in Imogolite Nanotubes. Langmuir 34:23, pages 6748-6756.
Crossref
Alexsandro Kirch, James M. de Almeida & Caetano R. Miranda. (2018) Multilevel Molecular Modeling Approach for a Rational Design of Ionic Current Sensors for Nanofluidics. Journal of Chemical Theory and Computation 14:6, pages 3113-3120.
Crossref
Wei Shen, Lin Li, Huijun Zhou, Qing Zhou, Meng Chen & Jianxi Zhu. (2018) Effects of charge density on the hydration of siloxane surface of montmorillonite: A molecular dynamics simulation study. Applied Clay Science 159, pages 10-15.
Crossref
Tuan A. Ho, Jeffery A. Greathouse, Andrew S. Lee & Louise J. Criscenti. (2018) Enhanced Ion Adsorption on Mineral Nanoparticles. Langmuir 34:20, pages 5926-5934.
Crossref
Jeffery A. Greathouse, Timothy J. Boyle & Richard A. Kemp. (2018) Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores. Energy & Fuels 32:4, pages 4969-4978.
Crossref
Philipp Schienbein & Dominik Marx. (2017) Liquid–Vapor Phase Diagram of RPBE-D3 Water: Electronic Properties along the Coexistence Curve and in the Supercritical Phase. The Journal of Physical Chemistry B 122:13, pages 3318-3329.
Crossref
Monir Hosseini Anvari, Qingxia Liu, Zhenghe Xu & Phillip Choi. (2018) Molecular Dynamics Study of Hydrophilic Sphalerite (110) Surface as Modified by Normal and Branched Butylthiols. Langmuir 34:10, pages 3363-3373.
Crossref
Andrey K. Abramyan, Nick M. Bessonov, Leonid V. Mirantsev & Anastasiia A. Chevrychkina. (2018) Equilibrium structures and flows of polar and nonpolar liquids in different carbon nanotubes. The European Physical Journal B 91:3.
Crossref
Shahin Hajilar & Behrouz Shafei. (2018) Atomic-scale investigation of physical adsorption of water molecules and aggressive ions to ettringite’s surfaces. Journal of Colloid and Interface Science 513, pages 104-116.
Crossref
Karteek K. Bejagam, Samrendra Singh, Yaxin An, Carter Berry & Sanket A. Deshmukh. (2018) PSO-Assisted Development of New Transferable Coarse-Grained Water Models. The Journal of Physical Chemistry B 122:6, pages 1958-1971.
Crossref
Yuan Xiang, Rong-Guang Xu & Yongsheng Leng. (2018) Molecular Simulations of the Hydration Behavior of a Zwitterion Brush Array and Its Antifouling Property in an Aqueous Environment. Langmuir 34:6, pages 2245-2257.
Crossref
Sungho Kim. (2018) Chemically bound water in brown coal and impact of ambient oxidation on its characteristics. Fuel 214, pages 293-299.
Crossref
Zeinab Naderi Khorshidi, Xiaoli Tan, Qi Liu & Phillip Choi. (2018) Molecular dynamics study of the dissolution mechanism of kaolinite basal surfaces in alkali media. Applied Clay Science 152, pages 29-37.
Crossref
Elham Jalalitalab, Mohsen Abbaspour & Hamed Akbarzadeh. (2018) Thermodynamic, structural, and dynamical properties of nano-confined water using SPC/E and TIP4P models by molecular dynamics simulations. New Journal of Chemistry 42:19, pages 16258-16272.
Crossref
Shahin Hajilar & Behrouz Shafei. (2018) Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates. Physical Chemistry Chemical Physics 20:38, pages 24681-24694.
Crossref
Ranajit Saha, Sudip Pan & Pratim K. Chattaraj. 2018. Emerging Materials for Energy Conversion and Storage. Emerging Materials for Energy Conversion and Storage 329 362 .
Dominique Derome, Karol Kulasinski, Chi Zhang, Mingyang Chen & Jan Carmeliet. 2018. Plant Biomechanics. Plant Biomechanics 247 269 .
Monir Hosseini Anvari, Qingxia Liu, Zhenghe Xu & Phillip Choi. (2017) Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study. Journal of Molecular Liquids 248, pages 634-642.
Crossref
Zeinab Naderi Khorshidi, Xiaoli Tan, Qi Liu & Phillip Choi. (2017) Influence of structural Al and Si vacancies on the interaction of kaolinite basal surfaces with alkali cations: A molecular dynamics study. Computational Materials Science 140, pages 267-274.
Crossref
Ratan K. Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Sandra Galmarini, Lei Tao, Hendrik Heinz, Roland Pellenq, Adri C.T. van Duin, Stephen C. Parker, Robert J. Flatt & Paul Bowen. (2017) : A force field database for cementitious materials including validations, applications and opportunities. Cement and Concrete Research 102, pages 68-89.
Crossref
T. R. Zeitler, J. A. Greathouse, R. T. Cygan, J. T. Fredrich & G. R. Jerauld. (2017) Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure. The Journal of Physical Chemistry C 121:41, pages 22787-22796.
Crossref
J. A. Greathouse, R. T. Cygan, J. T. Fredrich & G. R. Jerauld. (2017) Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects. The Journal of Physical Chemistry C 121:41, pages 22773-22786.
Crossref
Maxime Pouvreau, Jeffery A. Greathouse, Randall T. Cygan & Andrey G. Kalinichev. (2017) Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. The Journal of Physical Chemistry C 121:27, pages 14757-14771.
Crossref
Zhizhang Shen, Eugene S. Ilton, Micah P. Prange & Sebastien N. Kerisit. (2017) Molecular Dynamics Simulations of the Interfacial Region between Boehmite and Gibbsite Basal Surfaces and High Ionic Strength Aqueous Solutions. The Journal of Physical Chemistry C 121:25, pages 13692-13700.
Crossref
J. M. Rimsza, R. E. Jones & L. J. Criscenti. (2017) Surface Structure and Stability of Partially Hydroxylated Silica Surfaces. Langmuir 33:15, pages 3882-3891.
Crossref
L. Fath, M. Hochbruck & C.V. Singh. (2017) A fast mollified impulse method for biomolecular atomistic simulations. Journal of Computational Physics 333, pages 180-198.
Crossref
Ildikó Pethes & László Pusztai. (2017) Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential. The Journal of Chemical Physics 146:6, pages 064506.
Crossref
Luchao Jin, Ahmad Jamili, Liangliang Huang & Felipe Perez. (2017) Modeling the Mechanisms of Clay Damage by Molecular Dynamic Simulation. Geofluids 2017, pages 1-8.
Crossref
Qi Rao & Yongsheng Leng. (2016) Effect of Layer Charge on CO 2 and H 2 O Intercalations in Swelling Clays . Langmuir 32:44, pages 11366-11374.
Crossref
Kubra Bilici, Steven W. Morgan, Moshe C. Silverstein, Yunjie Wang, Hyung Jin Sun, Yanhang Zhang & Gregory S. Boutis. (2016) Mechanical, structural, and dynamical modifications of cholesterol exposed porcine aortic elastin. Biophysical Chemistry 218, pages 47-57.
Crossref
Ana Borrego-Sánchez, César Viseras, Carola Aguzzi & C. Ignacio Sainz-Díaz. (2016) Molecular and crystal structure of praziquantel. Spectroscopic properties and crystal polymorphism. European Journal of Pharmaceutical Sciences 92, pages 266-275.
Crossref
Gerardo Andrés Cisneros, Kjartan Thor Wikfeldt, Lars Ojamäe, Jibao Lu, Yao Xu, Hedieh Torabifard, Albert P. Bartók, Gábor Csányi, Valeria Molinero & Francesco Paesani. (2016) Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chemical Reviews 116:13, pages 7501-7528.
Crossref
Linlin Sun, Chian Ye Ling, Lasse P. Lavikainen, Janne T. Hirvi, Seppo Kasa & Tapani A. Pakkanen. (2016) Influence of layer charge and charge location on the swelling pressure of dioctahedral smectites. Chemical Physics 473, pages 40-45.
Crossref
Narasimhan Loganathan, A. Ozgur Yazaydin, Geoffrey M. Bowers, Andrey G. Kalinichev & R. James Kirkpatrick. (2016) Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite. The Journal of Physical Chemistry C 120:23, pages 12429-12439.
Crossref
Yuan Xiang, Rong-Guang Xu & Yongsheng Leng. (2016) Molecular Dynamics Simulations of a Poly(ethylene glycol)-Grafted Polyamide Membrane and Its Interaction with a Calcium Alginate Gel. Langmuir 32:18, pages 4424-4433.
Crossref
Zanyong Zhuang, Xinwen Ou, Jingyuan Li, Yuan Zhou, Zhihong Zhang, Shengfa Dong & Zhang Lin. (2015) Interfacial Engineering Improved the Selective Extraction of Uranyl from Saline Water by Nano-Mg(OH) 2 and the Underlying Mechanism . ACS Sustainable Chemistry & Engineering 4:3, pages 801-809.
Crossref
L.V. Mirantsev & M.L. Lyra. (2016) Nonpolar and polar fluid flow through flat nanochannels with amorphous and crystalline walls. Physics Letters A 380:13, pages 1318-1323.
Crossref
Qi Rao & Yongsheng Leng. (2016) Molecular Understanding of CO 2 and H 2 O in a Montmorillonite Clay Interlayer under CO 2 Geological Sequestration Conditions . The Journal of Physical Chemistry C 120:5, pages 2642-2654.
Crossref
J. A. Greathouse, R. T. Cygan, J. T. Fredrich & G. R. Jerauld. (2016) Molecular Dynamics Simulation of Diffusion and Electrical Conductivity in Montmorillonite Interlayers. The Journal of Physical Chemistry C 120:3, pages 1640-1649.
Crossref
Xinwen Ou, Zanyong Zhuang, Jingyuan Li, Feng Huang & Zhang Lin. (2016) Mechanism of adsorption affinity and capacity of Mg(OH) 2 to uranyl revealed by molecular dynamics simulation . RSC Advances 6:37, pages 31507-31513.
Crossref
I. Shvab & Richard J. Sadus. (2016) Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions. Fluid Phase Equilibria 407, pages 7-30.
Crossref
Andrew J. Whittle, Davoud Ebrahimi & Roland J.-M. Pellenq. 2016. Holistic Simulation of Geotechnical Installation Processes. Holistic Simulation of Geotechnical Installation Processes 241 253 .
Shongpun Lokavee, Chatchawal Wongchoosuk & Teerakiat Kerdcharoen. (2015) Molecular Dynamics Simulation of Bi-Carboxyl Sidewall Functionalized Single-Wall Carbon Nanotubes in Water. Advanced Materials Research 1131, pages 106-109.
Crossref
Isabel Lado Touriño, Arisbel Cerpa Naranjo, Viviana Negri, Sebastián Cerdán & Paloma Ballesteros. (2015) Coarse-grained molecular dynamics simulation of water diffusion in the presence of carbon nanotubes. Journal of Molecular Graphics and Modelling 62, pages 69-73.
Crossref
Stephanie L. Teich-McGoldrick, Jeffery A. Greathouse, Carlos F. Jové-Colón & Randall T. Cygan. (2015) Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects. The Journal of Physical Chemistry C 119:36, pages 20880-20891.
Crossref
Jeffery A. Greathouse, Dawn L. Geatches, Darin Q. Pike, H. Christopher Greenwell, Cliff T. Johnston, Jennifer Wilcox & Randall T. Cygan. (2024) Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular Simulation. Clays and Clay Minerals 63:3, pages 185-198.
Crossref
A.K. Abramyan, N.M. Bessonov, L.V. Mirantsev & N.A. Reinberg. (2015) Influence of liquid environment and bounding wall structure on fluid flow through carbon nanotubes. Physics Letters A 379:18-19, pages 1274-1282.
Crossref
Lei Li, Xiandong Liu & Xiancai Lu. (2015) A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals. Chinese Journal of Geochemistry 34:2, pages 143-155.
Crossref
Moshe C. Silverstein, Kübra Bilici, Steven W. Morgan, Yunjie Wang, Yanhang Zhang & Gregory S. Boutis. (2015) 13 C, 2 H NMR Studies of Structural and Dynamical Modifications of Glucose-Exposed Porcine Aortic Elastin. Biophysical Journal 108:7, pages 1758-1772.
Crossref
Na Zhang, Xiaoyu Liu, Chun Li & Chunli Liu. (2015) Effect of electrolyte concentration on uranium species adsorption: a molecular dynamics study. Inorganic Chemistry Frontiers 2:1, pages 67-74.
Crossref
Xinwen Ou, Jingyuan Li & Zhang Lin. (2014) Dynamic Behavior of Interfacial Water on Mg(OH) 2 (001) Surface: A Molecular Dynamics Simulation Work . The Journal of Physical Chemistry C 118:51, pages 29887-29895.
Crossref
Lihu Zhang, Xiancai Lu, Xiandong Liu, Jinhong Zhou & Huiqun Zhou. (2014) Hydration and Mobility of Interlayer Ions of (Na x , Ca y )-Montmorillonite: A Molecular Dynamics Study . The Journal of Physical Chemistry C 118:51, pages 29811-29821.
Crossref
Hiroshi C. Watanabe, Tomáš Kubař & Marcus Elstner. (2014) Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method. Journal of Chemical Theory and Computation 10:10, pages 4242-4252.
Crossref
Qi Rao & Yongsheng Leng. (2014) Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B 118:37, pages 10956-10965.
Crossref
Atsushi Yamada, Hidekazu Kojima & Susumu Okazaki. (2014) A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water. The Journal of Chemical Physics 141:8.
Crossref
Yuan Xiang, Yaolin Liu, Baoxia Mi & Yongsheng Leng. (2014) Molecular Dynamics Simulations of Polyamide Membrane, Calcium Alginate Gel, and Their Interactions in Aqueous Solution. Langmuir 30:30, pages 9098-9106.
Crossref
Chuan Chen, Shin-Pon Ju, Wei-Chun Huang, Jenn-Sen Lin & Chien-Chia Chen. (2014) Prediction of the variation of PGA strength during hydrolysis by a combination of empirical equation, density functional theory calculation, and molecular dynamics simulation. AIP Advances 4:7.
Crossref
Marek Szczerba, Zenon Kłapyta & Andrey Kalinichev. (2014) Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies. Applied Clay Science 91-92, pages 87-97.
Crossref
D. C. Elton & M.-V. Fernández-Serra. (2014) Polar nanoregions in water: A study of the dielectric properties of TIP4P/2005, TIP4P/2005f and TTM3F. The Journal of Chemical Physics 140:12.
Crossref
Abdullah Ozkanlar, Morgan Kelley & Aurora Clark. (2014) Water Organization and Dynamics on Mineral Surfaces Interrogated by Graph Theoretical Analyses of Intermolecular Chemical Networks. Minerals 4:1, pages 118-129.
Crossref
Jean-François Boily. (2014) The Variable Capacitance Model: A Strategy for Treating Contrasting Charge-Neutralizing Capabilities of Counterions at the Mineral/Water Interface. Langmuir 30:8, pages 2009-2018.
Crossref
Shin-Pon Ju, Hsin-Hong Huang & Jacob Chih-Ching Huang. (2014) Predicted atomic arrangement of Mg67Zn28Ca5 and Ca50Zn30Mg20 bulk metallic glasses by atomic simulation. Journal of Non-Crystalline Solids 388, pages 23-31.
Crossref
Philipp A. Kozin & Jean-François Boily. (2014) Mineral surface charge development in mixed electrolyte solutions. Journal of Colloid and Interface Science 418, pages 246-253.
Crossref
Mohammad Javad Abdolhosseini Qomi, Mathieu Bauchy, Franz-Josef Ulm & Roland J.-M. Pellenq. (2014) Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates. The Journal of Chemical Physics 140:5.
Crossref
Chun-Yi Chang, Shin-Pon Ju, Jia-Wei Chang, Sheng-Chieh Huang & Hsi-Wen Yang. (2014) The thermal conductivity and mechanical properties of poly(p-phenylene sulfide)/oxided-graphene and poly(p-phenylene sulfide)/defect-graphene nano-composites by molecular dynamics simulation. RSC Advances 4:50, pages 26074.
Crossref
Shin-Pon Ju, Wei-Chun Huang, Ken-Huang Lin, Hui-Lung Chen, Jenn-Sen Lin & Jin-Yuan Hsieh. (2014) Mechanical properties of PGA at different water fractions – a molecular dynamics study. RSC Adv. 4:25, pages 12710-12715.
Crossref
Obehi T. Ukpebor, Anup Shah, Emanuel Bazov & Gregory S. Boutis. (2014) Inverse temperature transition of elastin like motifs in major ampullate dragline silk: MD simulations of short peptides and NMR studies of water dynamics. Soft Matter 10:5, pages 773-785.
Crossref
Liang Xu, Yuan-zhong Hu, Tian-Bao Ma & Hui Wang. (2013) Tunable giant anisotropic diffusion of water sub-monolayers between graphene layers. Nanotechnology 24:50, pages 505504.
Crossref
Xingwang Liu, Runliang Zhu, Jianfeng Ma, Fei Ge, Yin Xu & Yun Liu. (2013) Molecular dynamics simulation study of benzene adsorption to montmorillonite: Influence of the hydration status. Colloids and Surfaces A: Physicochemical and Engineering Aspects 434, pages 200-206.
Crossref
Yuan Xiang, Yaolin Liu, Baoxia Mi & Yongsheng Leng. (2013) Hydrated Polyamide Membrane and Its Interaction with Alginate: A Molecular Dynamics Study. Langmuir 29:37, pages 11600-11608.
Crossref
Shin-Pon Ju, Tien-Jung Haung, Chun-Hsiung Liao & Jie-Wei Chang. (2013) Investigation of thermal conductivity of graphite flake/poly (p-phenylene sulfide) composite by experimental measurement and non-equilibrium molecular dynamics simulation. Polymer 54:17, pages 4702-4709.
Crossref
Qi Rao, Yuan Xiang & Yongsheng Leng. (2013) Molecular Simulations on the Structure and Dynamics of Water–Methane Fluids between Na-Montmorillonite Clay Surfaces at Elevated Temperature and Pressure. The Journal of Physical Chemistry C 117:27, pages 14061-14069.
Crossref
Xiaowei Song & Jean-François Boily. (2013) Water Vapor Adsorption on Goethite. Environmental Science & Technology 47:13, pages 7171-7177.
Crossref
Xiao Long Wei, Jing Jie Sha & Yun Fei Chen. (2013) Capture of Charged Polymer in Salt Solution. Key Engineering Materials 562-565, pages 1296-1301.
Crossref
Ruben Martos-Villa, Misaela Francisco-Márquez, M. Pilar Mata & C. Ignacio Sainz-Díaz. (2013) Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates. Journal of Molecular Graphics and Modelling 44, pages 253-265.
Crossref
S. Mondal, S. Ghosh & P. K. Chattaraj. (2012) A molecular dynamics study on sI hydrogen hydrate. Journal of Molecular Modeling 19:7, pages 2785-2790.
Crossref
Navid Sakhavand, Prakash Muthuramalingam & Rouzbeh Shahsavari. (2013) Toughness Governs the Rupture of the Interfacial H-Bond Assemblies at a Critical Length Scale in Hybrid Materials. Langmuir 29:25, pages 8154-8163.
Crossref
Xiaowei Song & Jean-François Boily. (2013) Water Vapor Diffusion into a Nanostructured Iron Oxyhydroxide. Inorganic Chemistry 52:12, pages 7107-7113.
Crossref
Seyoon YoonPaulo J.M. Monteiro. (2013) Molecular Dynamics Study of Water Molecules in Interlayer of 14 Å Tobermorite. Journal of Advanced Concrete Technology 11:6, pages 180-188.
Crossref
Kaustubh S. Rane, Sabharish Murali & Jeffrey R. Errington. (2013) Monte Carlo Simulation Methods for Computing Liquid–Vapor Saturation Properties of Model Systems. Journal of Chemical Theory and Computation 9:6, pages 2552-2566.
Crossref
Lynn E. Katz, Louise J. Criscenti, Chia-chen Chen, James P. Larentzos & Howard M. Liljestrand. (2013) Temperature effects on alkaline earth metal ions adsorption on gibbsite: Approaches from macroscopic sorption experiments and molecular dynamics simulations. Journal of Colloid and Interface Science 399, pages 68-76.
Crossref
Yun-Wen Chen & Jer-Lai Kuo. (2013) Density Functional Study of the First Wetting Layer on the GaN (0001) Surface. The Journal of Physical Chemistry C 117:17, pages 8774-8783.
Crossref

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