Redefining the concept of hydration water near soft interfaces

We describe the main features of the coarse-grained models that are typically useful in modelling soft interfaces, from force fields to the continuum descriptions involving density fields. We explain the theoretical basis of the main numerical methods that are used to explore the phase space associated with these models. Finally, three recent examples, illustrating the spirit in which relatively simple simulations can contribute to solving pending problems in soft matter physics, are briefly described. Clearly, a short series of lectures can offer, at best, a biased and restricted view of the available approaches. Our aim here will be to provide the reader with such an overview, with a focus on methods and descriptions that ‘bridge the scale’ between the molecular scale and the continuum or quasi-continuum one. The objective to present a guide to the relevant literature—which has now to a large extent appeared in the form of textbooks.

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Soft Interfaces

10.1093/oso/9780198789352.001.0001 ◽

2017 ◽

Cited By ~ 2

Keyword(s):

Soft Matter ◽

Capillary Forces ◽

Soft Material ◽

Interfacial Phenomena ◽

Adhesive Tape ◽

Soft Interfaces ◽

Lecture Notes ◽

Lecture Courses

Many of the distinctive and useful phenomena of soft matter come from its interaction with interfaces. Examples are the peeling of a strip of adhesive tape or the coating of a surface or the curling of a fibre via capillary forces or the electrically driven ow along a microchannel, or the collapse of a porous sponge. These interfacial phenomena are distinct from the intrinsic behaviour of a soft material like a gel or a microemulsion. Yet many forms of interfacial phenomena can be understood via common principles valid for many forms of soft matter. Our goal in organizing this school was to give students a grasp of these common principles and their many ramifications and possibilities. The school comprised over fifty 90-minute lectures over four weeks in July 2013. Four four-lecture courses by Howard Stone, Michael Cates, David Nelson, and L. Mahadevan served as an anchor for the program. A number of shorter courses and seminars rounded out the school.This volume presents lecture notes prepared by the speakers and submitted for publication after the school. The lectures are grouped under two main themes: Hydrodynamics and interfaces, and Soft matter.

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Site-Specific Coupling of Hydration Water and Protein Flexibility Studied in Solution with Ultrafast 2D-IR Spectroscopy

Journal of the American Chemical Society ◽

10.1021/ja307401r ◽

2012 ◽

Vol 134 (45) ◽

pp. 18705-18712 ◽

Cited By ~ 110

Author(s):

John T. King ◽

Kevin J. Kubarych

Keyword(s):

Ir Spectroscopy ◽

Protein Flexibility ◽

Hydration Water ◽

Site Specific ◽

2D Ir

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Fluorescence decay time measurements of Eu3+-ATP-enzyme complexes. Replacement of the metal hydration water by active site ligands.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(17)44144-5 ◽

1983 ◽

Vol 258 (20) ◽

pp. 12132-12134

Author(s):

M Gutman ◽

M A Levy

Keyword(s):

Decay Time ◽

Active Site ◽

Fluorescence Decay ◽

Hydration Water ◽

Fluorescence Decay Time ◽

Enzyme Complexes

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Successive Crystallization of Organically Templated Uranyl Sulfates: Synthesis and Crystal Structures of [pyH](H3O)[(UO2)3(SO4)4(H2O)2], [pyH]2[(UO2)6(SO4)7(H2O)], and [pyH]2[(UO2)2(SO4)3]

ChemEngineering ◽

10.3390/chemengineering5010005 ◽

2021 ◽

Vol 5 (1) ◽

pp. 5

Author(s):

Evgeny V. Nazarchuk ◽

Dmitri O. Charkin ◽

Oleg I. Siidra

Keyword(s):

Hydrogen Bonds ◽

Crystal Structures ◽

Hydrothermal Treatment ◽

Mother Liquor ◽

Hydration Water ◽

Isothermal Evaporation ◽

Pyridinium Cations

Three new uranyl sulfates, [pyH](H3O)[(UO2)3(SO4)4(H2O)2] (1), [pyH]2[(UO2)6(SO4)7(H2O)] (2), and [pyH]2[(UO2)2(SO4)3] (3), were produced upon hydrothermal treatment and successive isothermal evaporation. 1 is monoclinic, P21/c, a = 14.3640(13), b = 10.0910(9), c = 18.8690(17) Å, β = 107.795(2), V = 2604.2(4) Å3, R1 = 0.038; 2 is orthorhombic, C2221, a = 10.1992(8), b = 18.5215(14), c = 22.7187(17) Å, V = 4291.7(6) Å3, R1 = 0.030; 3 is orthorhombic, Pccn, a = 9.7998(8), b = 10.0768(8), c = 20.947(2) Å, V = 2068.5(3) Å3, R1 = 0.055. In the structures of 1 and 2, the uranium polyhedra and SO4 tetrahedra share vertices to form ∞3[(UO2)3(SO4)4(H2O)2]2− and ∞3[(UO2)6(SO4)7(H2O)]2− frameworks featuring channels (12.2 × 6.7 Å in 1 and 12.9 × 6.5 Å in 2), which are occupied by pyridinium cations. The structure of 3 is comprised of ∞2[(UO2)2(SO4)3]2− layers linked by hydrogen bonds donated by pyridinium cations. The compounds 1–3 are formed during recrystallization processes, in which the evaporation of mother liquor leads to a stepwise loss of hydration water.

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