Bound Water in Shale: Molecular Scale Simulations and Experimental Indications

2010 ◽  
Author(s):  
M.I. Kolstø ◽  
D. Potyondy ◽  
R.M. Holt
Keyword(s):  
Bound Water ◽  
Molecular Scale

scholarly journals On the Experimental Assessment of the Molecular-Scale Interactions between Wood and Water

Forests ◽  
2019 ◽  
Vol 10 (8) ◽  
pp. 616 ◽  
Author(s):  
Nayomi Z. Plaza
Keyword(s):  
Cell Wall ◽  
State Of The Art ◽  
Bound Water ◽  
Local Environment ◽  
Polymer Dynamics ◽  
Experimental Assessment ◽  
Molecular Scale ◽  
Computational Work ◽  
Durable Products ◽  
Unmodified Wood

Although molecular-scale wood-water interactions needed for moisture-durability can lead to the accelerated development of moisture-durable products, these interactions are often experimentally elusive. In this perspective, the topic’s state of the art understanding will be discussed, excluding computational work. Recent research efforts based on infrared spectroscopy methods have provided new insights in terms of the accessibility of the wood polymers and moisture-induced polymer dynamics. Likewise, neutron scattering and nuclear magnetic relaxometry experiments have shown that bound water can be found within more than one local environment inside the cell wall. However, a majority of the experiments have focused on studying extracted or derived polymers instead of unmodified wood. Thus, in this paper some of the questions that still need to be addressed experimentally will also be highlighted.

STM of freeze-fracture replicas: Problems and promises

1993 ◽  
Vol 51 ◽  
pp. 68-69
Author(s):  
J. T. Woodward ◽  
J. A. N. Zasadzinski
Keyword(s):  
Scanning Tunneling Microscope ◽  
Organic Materials ◽  
Freeze Fracture ◽  
Atomic Resolution ◽  
Scanning Tunneling ◽  
Tunneling Microscope ◽  
Molecular Scale ◽  
Organic Surfaces ◽  
Metal Layers ◽  
Conductive Surfaces

The Scanning Tunneling Microscope (STM) offers exciting new ways of imaging surfaces of biological or organic materials with resolution to the sub-molecular scale. Rigid, conductive surfaces can readily be imaged with the STM with atomic resolution. Unfortunately, organic surfaces are neither sufficiently conductive or rigid enough to be examined directly with the STM. At present, nonconductive surfaces can be examined in two ways: 1) Using the AFM, which measures the deflection of a weak spring as it is dragged across the surface, or 2) coating or replicating non-conductive surfaces with metal layers so as to make them conductive, then imaging with the STM. However, we have found that the conventional freeze-fracture technique, while extremely useful for imaging bulk organic materials with STM, must be modified considerably for optimal use in the STM.

Mathematical Models of Papermaking

2001 ◽  
Vol 6 (1) ◽  
pp. 9-19 ◽  
Author(s):  
A. Buikis ◽  
J. Cepitis ◽  
H. Kalis ◽  
A. Reinfelds ◽  
A. Ancitis ◽  
...  
Keyword(s):  
Mathematical Model ◽  
Initial Value Problems ◽  
Moisture Transfer ◽  
Bound Water ◽  
Drying Process ◽  
Initial Value ◽  
First Order ◽  
Heat And Moisture ◽  
The Mathematical Model ◽  
The Web

The mathematical model of wood drying based on detailed transport phenomena considering both heat and moisture transfer have been offered in article. The adjustment of this model to the drying process of papermaking is carried out for the range of moisture content corresponding to the period of drying in which vapour movement and bound water diffusion in the web are possible. By averaging as the desired models are obtained sequence of the initial value problems for systems of two nonlinear first order ordinary differential equations. 

Oriented Luminescent Nanostructures From Single Molecules Of Conjugated Polymers

2003 ◽  
Vol 771 ◽  
Author(s):  
Adosh Mehta ◽  
Pradeep Kumar ◽  
Jie Zheng ◽  
Robert M. Dickson ◽  
Bobby Sumpter ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Polarization Anisotropy ◽  
Emission Pattern ◽  
Spectral Signatures ◽  
Dipole Emission ◽  
Ink Jet ◽  
Molecular Scale ◽  
Jet Printing ◽  
Photochemical Stability ◽  
Printing Techniques

AbstractDipole emission pattern imaging experiments on single chains of common conjugated polymers (solubilized poly phenylene vinylenes) isolated by ink-jet printing techniques have revealed surprising uniformity in transition moment orientation perpendicular to the support substrate. In addition to uniform orientation, these species show a number of striking differences in photochemical stability, polarization anisotropy,[1] and spectral signatures[2] with respect to similar (well-studied) molecules dispersed in dilute thin-films. Combined with molecular mechanics simulation, these results point to a structural picture of a folded macromolecule as a highly ordered cylindrical nanostructure whose long-axis (approximately collinear with the conjugation axis) is oriented, by an electrostatic interaction, perpendicular to the coverglass substrate. These results suggest a number of important applications in nanoscale photonics and molecular-scale optoelectronics.

Programming Technology for Molecular-Scale Computing

2004 ◽  
Author(s):  
Hal Abelson ◽  
Gerald J. Sussman ◽  
Thomas F. Knight ◽  
Radhika Nagpal
Keyword(s):  
Molecular Scale

Introduction to molecular simulations in soft matter

2017 ◽  
Author(s):  
J.-L. Barrat ◽  
J. J. de Pablo
Keyword(s):  
Phase Space ◽  
Numerical Methods ◽  
Theoretical Basis ◽  
Soft Matter ◽  
Relevant Literature ◽  
Coarse Grained ◽  
Soft Interfaces ◽  
Molecular Scale ◽  
Soft Matter Physics ◽  
The Continuum

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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