Cinque pubblicazioni scelte - Five selected papers

 

M.Vacatello, Monte Carlo simulations of polymer melts filled with solid nanoparticles, Macromolecules, 34,1946(2001)
Do Y.Yoon, M.Vacatello, G.D.Smith, Simulation studies of polymer melts at interfaces, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, K. Binder Ed., Oxford Univ. Press N.Y.,433(1995)
M.Vacatello, Do Y.Yoon, Conformational statistics of poly(isobutene) by a Monte Carlo study, Macromolecules 25, 2502 (1992)
M.Vacatello, P.J.Flory, Conformational statistics of poly(methyl methacrylate), Macromolecules 19, 405 (1986)
M.Vacatello, G.Avitabile, P.Corradini, A.Tuzi, A computer model of molecular arrangement in a n-paraffinic liquid, J.Chem.Phys. 73, 548 (1980)

 

Lista delle pubblicazioni - List of papers

 

G.Allegra, G.Raos, M.Vacatello, Theories and simulations of polymer-based nanocomposites: from chain statistics to reinforcement, Prog. Polym. Sci, 33,683(2008)

M.Vacatello, Phantom chain simulations of realistically sized polymer-based nanocomposites, Macromol. Theory Simul., 15,303(2006)

D. G. H. Hetterscheid, C. Hendricksen, W. I. Dzik, J. M. M. Smits, E. R. H. van Eck, A. E. Rowan, V. Busico, M. Vacatello, V. Van Axel Castelli, A. Segre, E. Jellema, T. G. Bloemberg, B. de Bruin, Rhodium-mediated stereoselective polymerization of carbenes, J. Am. Chem. Soc., 128,9746(2006)

M.Vacatello, Monte Carlo simulations of polymers in nanoslits, Macromol. Theory Simul., 13,30(2004)
M.Vacatello, Phantom chain simulations of polymer-nanofiller systems, Macromolecules, 36,3411(2003)
M.Vacatello, Predicting the molecular arrangements in polymer-based nanocomposites, Macromol. Theory Simul., 12,86(2003)

M.Vacatello, Molecular arrangements in polymer-based nanocomposites, Macromol. Theory Simul., 11,757(2002)
M.Vacatello, Chain dimensions in filled polymers: an intriguing problem, Macromolecules, 35,8191(2002)
M.Vacatello, Order-disorder transitions in model liquids of mesogenic trimers, Macromol. Theory Simul., 11,501(2002)
V.Busico, R.Cipullo, W.P.Kretschmer, G.Talarico, M.Vacatello, V.Van Axel Castelli, "Oscillating" metallocene-catalysts: How do they oscillate?, Angew.Chem.Int.Ed., 41,505(2002)

V.Busico, R.Cipullo, W.P.Kretschmer, G.Talarico, M.Vacatello, V.Van Axel Castelli, The strange case of the “oscillating” catalysts, Macromol. Symp., 189,127(2002)
M.Vacatello, Ordered arrangements of semiflexible polymers at the interface with solids, Macromol. Theory Simul., 11,53(2002)
V.Busico, R.Cipullo, F.Cutillo, M.Vacatello, Metallocene-catalyzed propene polymerization: from microstructure to kinetics. 1. C2-symmetric ansa-metallocenes and the "trigger" hypothesis, Macromolecules, 35,349(2002)
M.Vacatello, Odd-even effects in model liquids of segmented-chain mesogenic polymers, Polym. Mat. Sci. Eng., 85,442(2001)
M.Vacatello, Monte Carlo simulations of polymer melts filled with solid nanoparticles, Macromolecules, 34,1946(2001)
V.Busico, R.Cipullo, A.L.Segre, G.Talarico, M.Vacatello, V.Van Axel, "Seeing" the stereoblock junctions in polypropylene made with oscillating metallocene catalysts, Macromolecules, 34,8412(2001)
M.Vacatello, Monte Carlo simulations of the interface between polymer melts and solids. Effects of chain stiffness., Macromol. Theory Simul., 10,187(2001)
G. Di Landa, M.Vacatello, Monte Carlo studies of model systems of rodlike molecules with partially flexible terminal groups and/or with side groups, Mol. Cryst. Liq. Cryst., 352,257(2000)
V.Busico, R.Cipullo, G.Monaco, G.Talarico, M.Vacatello, J.C.Chadwick, A.L.Segre, O.Sudmeijer, New insight into propene polymerization promoted by heterogeneous Ziegler-Natta catalysts, in Metalorganic Catalysts for Synthesis and Polymerization, W.Kaminski Ed., Springer-Varlag (Berlin), 76(1999)
V.Busico, R.Cipullo, G.Monaco, G.Talarico, M.Vacatello, J.C.Chadwick, A.L.Segre, O.Sudmeijer, High resolution 13C NMR configurational analysis of polypropylene made with MgCl2-supported Ziegler-Natta catalysts. The model system MgCl2/TiCl4-2,6-dimethylpyridine/Al(C2H5)3, Macromolecules, 32,4173(1999)
M.Vacatello, G. Di Landa, Monte Carlo simulations of systems of rodlike molecules with semiflexible terminal groups, Macromol.Theory Simul., 8,85(1999)
V.Busico, A.L.Segre, M.Vacatello, The high-field NMR approach: an on-line demonstration of proprietary software for metallocene polymer structure analysis, in Metallocenes '98, Schotland Ed., Skillman, USA (1998)
V.Busico, R.Cipullo, G.Monaco, M.Vacatello, J.Bella, A.L.Segre, Full assignment of the 13C NMR spectra of regioregular polyproylenes: methine region, Macromolecules, 31,8713(1998)
A.Forni, F.Ganazzoli, M.Vacatello, Molecular shape of regular star polymers by Monte Carlo simulations, Macromolecules, 30,4737(1997)
V.Busico, R.Cipullo, G.Monaco, M.Vacatello, A.L.Segre, Full assignment of the 13C NMR spectra of regioregular polyproylenes: methyl and methylene region, Macromolecules, 30,6251(1997)
M.Vacatello, Atomistic Monte Carlo simulations of polymethylene fluids, Macromol. Theory Simul., 6,613(1997)
V.Busico, D.Brita, L.Caporaso, R.Cipullo, M.Vacatello, Interfering effects of growing chain epimerization on metallocene-catalyzed isotactic propene polymerization, Macromolecules, 30,3971(1997)
V.Busico, R.Cipullo, M.Vacatello, A.L.Segre, Full assignment of 13C NMR spectra of polypropylene: mechanistic implications, Polymer Preprints, 38,778(1997)
M.Vacatello, M.Iovino, Molecular organization in liquids consisting of anisometric molecules: Monte Carlo simulations and comparison with theories, Liquid Crystals, 22,75(1997)
A.Forni, F.Ganazzoli, M.Vacatello, Local conformation of regular star polymers in a good solvent: a Monte Carlo study, Macromolecules, 29,2994(1996)
G.Guerra, L.Cavallo, G.Moscardi, M.Vacatello, P.CorradiniBack-skip pf the growing chain at model complexes for the metallocene polymerization catalysts, Macromolecules, 29,4834(1996)
M.Vacatello, M.Iovino, Monte Carlo simulations of a liquid of mesogenic molecules, J. Chem. Phys., 104,2721(1996)
Do Y.Yoon, M.Vacatello, G.D.Smith, Simulation studies of polymer melts at interfaces, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, K. Binder Ed., Oxford Univ. Press N.Y.,433(1995)
G.Guerra, P.Corradini, L.Cavallo, M.Vacatello, Molecular mechanics and mechanisms of regulation of the stereospecificity in Ziegler-Natta catalysis, Makromol.Chem., Macromol. Symp., 89,307(1995)
P.Corradini, G.Guerra, L.Cavallo, G.Moscardi, M.Vacatello, Models for the explanation of the stereospecific behaviour of Ziegler-Natta catalysts, in Ziegler Catalysts, G. Fink,R.Mulhaupt,H.H.Brintzinger Eds., Springer-Verlag. Berlin, 237(1995)
V.Busico, R.Cipullo, P.Corradini, L.Landriani, M.Vacatello, A.L.Segre, Advances in 13C NMR microstructural characterization of propene polymers, Macromolecules, 28,1887(1995)
F.Auriemma, P.Corradini, G.Guerra, M.Vacatello, Conformational analysis of highly extended poly(ethylene terephthalate) chains by Monte Carlo calculations, Macromol. Theory Simul., 4,165(1995)
M.Vacatello, Atomistic Monte Carlo simulations of liquids of chain molecules confined by solid surfaces: methods and recent results, Molecular Simulations, 13,245(1994)
G.Guerra, L.Cavallo, G.Moscardi, M.Vacatello, P.Corradini, Enantioselectivity in the regioirregular placements and regiospecificity in the isospecific polymerization of propene with homogeneous Ziegler-Natta catalysts, J.Am.Chem.Soc., 116,2988(1994)
M.Vacatello, Molecular arrangements of liquids of chain molecules near solid surfaces in the presence of a diluent, Macromol.Theory Simul., 3,325(1994)
G.Guerra, L.Cavallo, V.Venditto, M.Vacatello, P.Corradini, Molecular mechanics and the polymerization mechanism of homogeneous and heterogeneous Ziegler-Natta catalysts, Makromol.Chem., Makromol.Symp., 69,237(1993)
R.Raucci, M.Vacatello, Monte Carlo studies of the conformational statistics of polymers. Polyethylene., Makromol.Chem., Theory Simul., 2,875(1993)
M.Vacatello, F.Auriemma, Molecular arrangements and conformations of liquid unbranched alkanes in narrow slits, Makromol.Chem., Theory Simul., 2,77(1993)
P.Corradini, V.Busico, L.Cavallo, G.Guerra, M.Vacatello, V.Venditto, Structural analogies between homogeneous and heterogeneous catalysts for the stereospecific polymerization of 1-alkenes, J.Mol.Cat., 74,433(1992)
M.Vacatello, Do Y. Yoon, Conformational statistics of polyisobutene by a Monte Carlo study, Macromolecules, 25,2502(1992)
L.Cavallo, G,Guerra, M.Vacatello, P.Corradini, A model for the homogeneous isospecific Ziegler-Natta polymerization of olefins:Enantioselectivity in the deuteration and deuteriooligomerization of 1-alkenes, Chirality, 3,299(1991)
F.Auriemma, P.Corradini, M.Vacatello, Order/disorder phase transitions of liquid-crystalline polymers with rigid groups in the side chains.A lattice theory, J.Chem.Phys., 93,8314(1991)
V.Busico, A.Ferrara, G.Sticotti, M.Vacatello, Thermotropic polymorphism of potassium 1-hexadecanoate: a link between "rotator" and "liquid-like" phase of lipid bilayer systems, Gazz.Chim.Ital., 121,235(1991)
L.Cavallo, P.Corradini, G.Guerra, M.Vacatello, On the effects of methyl substituents on chelating ligands in models for homogeneous isospecific Ziegler-Natta catalysis, Polymer, 32,1329(1991)
M.Vacatello, Do Y.Yoon, Molecular arrangements and conformations of chain molecules near inpenetrable surface, Makromol.Chem., Macromol.Symp., 48-49,349(1991)
L.Cavallo, G.Guerra, M.Vacatello, P.Corradini, A possible model for the stereospecificity in the syndiospecificic polymerization of propene with group 4a metallocenes, Macromolecules, 24,1784(1991)
M.Vacatello, Do Y. Yoon, P.J.Flory, Intermediate-angle neutron and X-ray scattering functions of poly(methyl methacrylate) chains, Macromolecules, 23,1993(1990)
M.Vacatello, Do Y. Yoon, B.C.Laskowski, Molecular arrangements and conformations of liquid n-tridecane chains confined beween two hard walls, J.Chem. Phys., 93,779(1990)
M.Vacatello, Do Y. Yoon, Molecular arrangements and conformations of the alkyl chains in spherical micelles and droplets, J.Chem.Phys., 92,757(1990)
S.K.Kumar, M.Vacatello, Do Y. Yoon, Off-lattice Monte Carlo simulations of polymer melts confined between two-plates.2. Effect of chain length and plate separation, Macromolecules, 23,2189(1990)
M.Vacatello, Do Y. Yoon, Molecular arrangements and conformations of chain molecules near inpenetrable surfaces, Makromol.Chem., 93,8314(1990)
L.Cavallo, P.Corradini, M.Vacatello, Helical conformations and conformational stability of isotactic poly(triphenylmethyl methacrylate), Polymer Communications, 30,236(1989)
F.Auriemma, P.Corradini, A.Roviello, M.Vacatello, The phase behaviour of solutions of nematic dimers constituted by two rigid groups linked by flexible spacers, Europ.Polym.J., 25,57(1989)
L.Cavallo, G.Guerra, L.Oliva, M.Vacatello, P.Corradini, Steric control in the initiation step of the isospecific homogeneous Ziegler-Natta polymerization of propene and 1-butene, Polymer Communications, 30,16(1989)
S.K.Kumar, M.Vacatello, Do Y.Yoon, Off-lattice Monte Carlo simulations of polymer melts confined between two plates, J.Chem.Phys., 89,5206(1988)
P.Corradini, G.Guerra, M.Vacatello, V.Villani, A possible model for site control of stereoregularity in the isotactic specific homogeneous Ziegler-Natta polymerization, Gazz.Chim.Ital., 118,173(1988)
F.Auriemma, P.Corradini, M.Vacatello, A general lattice model of systems of chain molecules.Theory and comparison with literature models, Gazz.Chim.Ital, 116,569(1986)
V.Busico, A.Ferraro, M.Vacatello, On the 'rotator-like'phase of 16-hydroxy-lithium-hexadecanoate, J.Chem.Phys., 84,471(1986)
M.Vacatello, P.J.Flory, Conformational Statistics of Poly(methyl methacrylate), Macromolecules, 19,405(1986)
C.Coppola, V.Busico, M.Vacatello, Mixed long chain bis(n-alkylammonium)tetrachloromanganates:a structural divertissement, Gazz.Chim.Ital., 115,53(1985)
V.Busico, A.Ferraro, M.Vacatello, Thermotropic smectic liquid crystals of ionic amphiphilic compounds:a general discussion, Mol.Cryst.Liq.Cryst., 128,243(1985)
M.Vacatello, P.J.Flory, Helical conformations of isotactic poly(methyl methacrylate).Energies computed with bond angle relaxation, Polymer Communications, 25,258(1984)
V.Busico, A.Ferraro, M.Vacatello, Polymorphism and liquid crystalline behavior of lithium n-hexadecanoate, J.Phys.Chem., 88,4055(1984)
V.Busico, F.Auriemma, M.Vacatello, Polymorphism in anhydrous amphiphilic systems: mixed prymary n-alkylammonium chlorides, Gazz.Chim.Ital., 114,127(1984)
M.Vacatello, V.Busico, The structure and conformation of n-hydrocarbon chains in bilayer systems in the"fluid" phase, Mol.Cryst.Liq.Cryst., 107,341(1984)
M.Vacatello, V.Busico, P.Corradini, A computer model of hydrocarbon molecules in a disordered layer environment, Gazz.Chim.Ital., 114,117(1984)
V.Busico, M.Vacatello, Diffusion of long chain alkylammonium cations in layer compounds (n-CnH2n+1NH3)2MCl4, Mol.Cryst.Liq.Cryst., 95,251(1983)
V.Busico, M.Vacatello, Lipid bilayers in the "fluid" state:computer simulation and comparison with model compounds, Mol.Cryst.Liq.Cryst., 97,195(1983)
V.Busico, P.Cernicchiaro, A.Scopa, M.Vacatello, Structural organization of polar-group-containing polymers in the molten state, Coll.Polym.Sci., 261,224(1983)
V.Busico, T.Tartaglione, M.Vacatello, Thermal behavior of mixed long chain alkylammonium tetrachlorozincates, Thermochim. Acta, 62,77(1983)
V.Busico, P.Cernicchiaro, P.Corradini, M.Vacatello, Polymorphism in anhydrous amphiphilic systems:long chain primary n-alkylammonium chlorides, J.Phys.Chem., 87,1631(1983)
P.Corradini, M.Vacatello, A Simple Statistical Thermodynamical Model for Liquid-Crystalline Polymers with Repeating Units Comprising a Rigid and Flexible Part, Mol.Cryst.Liq.Cryst, 97,119(1983)
M.Vacatello, V.Busico, P.Corradini, The conformation of hydrocarbon chains in disordered layer systems, J.Chem.Phys., 78,590(1983)
V.Busico, A.Scopa, M.Vacatello, Melting behaviour of hydrocarbon chain molecules with ionic end groups:primary n-alkylammonium halides, Z.Naturforsch., 37-a,1466(1982)
V.Busico, P.Corradini, M.Vacatello, Thermal behaviour and observation of a smectic mesophase in n-pentadecylammonium chloride, J.Phys.Chem., 86,1033(1982)
V.Busico, A.Del Gaudio, M.Vacatello, Thermal behaviour of some long chain alkylene diammonium tetrabromozincates, Gazz.Chim.Ital., 111,235(1981)
V.Busico, M.Vacatello, DSC study of some long chain alkylene diammonium tetrachlorozincates, Gazz.Chim.Ital., 111,13(1981)
M.Vacatello, M.De Girolamo, V.Busico, Relationships between structure and properties in long chain bis(n-alkylammonium tetrabromocuprates(II) and bis(n-alkylammonium)tetrabromomanganates(II), J.Chem.Soc.Faraday Trans., 177,2367(1981)
M.Vacatello, V.Busico, On the liquid crystalline behaviour of bis(n-pentadecylammonium)tetrabromozincate, Mol.Cryst.Liq.Cryst.Lett., 64,127(1981)
V.Busico, P.Corradini, M.Vacatello, F.Fittipaldi, L.Nicolais, Solid-solid phase transitions for thermal energy storage., in Thermal Storage of Solar Energy,C.Den Ouden Ed., Martinus Nijhoff Pub.,The Hague, 309(1981)
C.Paraggio, V.Salerno, V.Busico, M.Vacatello, The thermal behaviour of mixed long chain alkylammonium tetrachloromanganates (II)., Thermochim. Acta, 42,185(1980)
V.Busico, C.Carfagna, V.Salerno, M.Vacatello, F.Fittipaldi, The layer perovskites as thermal energy storage systems., Solar Energy, 24,575(1980)
J.Hermans, M.Vacatello, Modelling water-protein interactions in a protein crystal., in Water in Polymers, S.P.Rowland Ed., ACS Symposium Series Washington, 199(1980)
V.Busico, C.Carfagna, V.Salerno, M.Vacatello, Thermal behaviour of complexes of general formula (n-CnH2n+1NH2)2CuCl2. , Thermochim. Acta, 39,1(1980)
C.Carfagna, V.Busico, V.Salerno, M.Vacatello, Melting behaviour of a series of monoamides., Thermochim. Acta, 37,31(1980)
V.Busico, V.Salerno, M.Vacatello, Conformational solid-solid phase transitions in long chain alkylammonium tetrachloromercurates(II)., Gazz.Chim.Ital., 109,581(1979)
V.Busico, V.Salerno, M.Vacatello, Solid state solubility of long chain alkylammonium tetrachloromanganates(II)., Gazz.Chim.Ital., 109,577(1979)
C.Carfagna, M.Vacatello, P.Corradini, Melting behaviour of a series of diamides., Termochim. Acta, 28,265(1979)
V.Salerno, E.Landi, M.Vacatello, Transition metal complexes with long chain amines.Thermal behavior and crystal structure of (n-CnH2n+1NH2)2ZnCl2., Thermoc.Acta, 20,407(1977)
E.Landi, V.Salerno, M.Vacatello, Structural aspects of the solid state phase transitions in long chain alkylammonium tetrachlorometallates(II), Gazz.Chim.Ital., 107,27(1977)
C.Carfagna, M.Vacatello, P.Corradini, On the structure of the hydrocarbon layers in the high-temperature polymorphs of straight-chain n-alkylammonium tetrachlorometallates (II)., Gazz.Chim.Ital., 107,131(1977)
C.Carfagna, M.Vacatello ,P.Corradini, On the conformational freedom of the chains of polyamides above the melting point., J.Polymer Sci.Part A1, 15,1(1977)
V.Salerno, A.Grieco, M.Vacatello, Ordered and disordered phases in mixed dodecylammonium and hexadecylammonium tetrachloromanganate(II), J.Phys.Chem., 80,2444(1976)
E.Landi, M.Vacatello, Metal dependent thermal behaviour in (n-CnH2n+1NH3)2MCl4, Thermoc.Acta, 13,441(1975)
E.Landi, M.Vacatello, New disordered polymorphs in long chain alkylammonium tetrachlorocobaltates(II), Thermoc.Acta, 12,141(1975)
M.Vacatello, Transizioni di fase solido-solido in composti del tipo (n-CnH2n+1NH3)2CuCl4, Ann.Chim.(Roma), 64,13(1974)
M.Vacatello, P.Corradini, Relationsphips between Structure and Properties of Compounds of the type (RNH3)2MX4. II. Compounds with M=Mn,X=Cl,and R=n-C9H19,n-C11H23,n-C13H27,n-C15H31and n-C17H35., Gazz.Chim.Ital., 104,773(1974)
M.Vacatello, P.Corradini, Relationships between Structure and Properties of Compounds of the type (RNH3)2MX4.I. Compounds with M=Mn,X=Cl and R=n-C10H21,n-C12H25,n-C14H29 and n-C16H33, Gazz.Chim.Ital., 103,1027(1973)